REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 7ca2_1_A DATA FIRST_RESID 5 DATA SEQUENCE WGYGKHNGPE HWHKDFPIAK GERQSPVDID THTAKYDPSL KPLSVSYDQA DATA SEQUENCE TSLRILNNGH AFNVEFDDSQ DKAVLKGGPL DGTYRLIQFH FHWGSLDGQG DATA SEQUENCE SEHTVDKKKY AAELHLVHWN TXKYGDFGKA VQQPDGLAGL GIFLKVGSAK DATA SEQUENCE PGLQKVVDVL DSIKTKGKSA DFTNFDPRGL LPESLDYWTY PGSLTTPPLL DATA SEQUENCE ECVTWIVLKE PISVSSEQVL KFRKLNFNGE GEPEELMVDN WRPAQPLKNR DATA SEQUENCE QIKASF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 W HA 0.000 nan 4.660 nan 0.000 0.303 5 W C 0.000 176.407 176.519 -0.187 0.000 1.175 5 W CA 0.000 57.284 57.345 -0.102 0.000 1.226 5 W CB 0.000 29.166 29.460 -0.490 0.000 1.126 6 G N 1.082 109.871 108.800 -0.018 0.000 2.588 6 G HA2 0.493 4.450 3.960 -0.006 0.000 0.281 6 G HA3 0.493 4.450 3.960 -0.006 0.000 0.281 6 G C -2.075 172.691 174.900 -0.224 0.000 1.223 6 G CA -0.443 44.446 45.100 -0.353 0.000 0.871 6 G HN 0.470 nan 8.290 nan 0.000 0.492 7 Y N 0.855 121.104 120.300 -0.085 0.000 2.682 7 Y HA 0.452 4.991 4.550 -0.018 0.000 0.251 7 Y C 1.638 177.492 175.900 -0.078 0.000 1.172 7 Y CA -0.257 57.836 58.100 -0.013 0.000 1.186 7 Y CB 0.888 39.340 38.460 -0.014 0.000 1.216 7 Y HN 0.682 nan 8.280 nan 0.000 0.540 8 G N 0.292 109.091 108.800 -0.002 0.000 2.683 8 G HA2 0.032 3.988 3.960 -0.006 0.000 0.260 8 G HA3 0.032 3.988 3.960 -0.006 0.000 0.260 8 G C 0.957 175.846 174.900 -0.018 0.000 1.238 8 G CA -0.224 44.879 45.100 0.005 0.000 0.934 8 G HN 0.133 nan 8.290 nan 0.000 0.534 9 K N -1.082 119.304 120.400 -0.024 0.000 2.211 9 K HA -0.050 4.267 4.320 -0.006 0.000 0.203 9 K C 1.796 178.192 176.600 -0.341 0.000 1.050 9 K CA 1.505 57.709 56.287 -0.140 0.000 0.945 9 K CB -0.235 32.190 32.500 -0.124 0.000 0.732 9 K HN 0.639 nan 8.250 nan 0.000 0.451 10 H N -1.381 117.616 119.070 -0.122 0.000 2.652 10 H HA 0.205 4.756 4.556 -0.008 0.000 0.274 10 H C -0.134 174.843 175.328 -0.584 0.000 1.021 10 H CA 0.468 56.321 56.048 -0.326 0.000 1.187 10 H CB 0.384 30.040 29.762 -0.176 0.000 1.505 10 H HN 0.320 nan 8.280 nan 0.000 0.530 11 N N -0.837 117.731 118.700 -0.220 0.000 2.217 11 N HA 0.097 4.834 4.740 -0.006 0.000 0.239 11 N C 0.638 176.244 175.510 0.160 0.000 1.330 11 N CA 0.111 53.125 53.050 -0.060 0.000 0.838 11 N CB -0.137 38.355 38.487 0.007 0.000 1.287 11 N HN 0.118 nan 8.380 nan 0.000 0.498 12 G N 1.410 110.231 108.800 0.035 0.000 2.699 12 G HA2 0.253 4.210 3.960 -0.006 0.000 0.246 12 G HA3 0.253 4.210 3.960 -0.006 0.000 0.246 12 G C -1.405 173.150 174.900 -0.575 0.000 1.219 12 G CA -0.914 44.124 45.100 -0.102 0.000 0.866 12 G HN -0.053 nan 8.290 nan 0.000 0.572 13 P HA -0.155 nan 4.420 nan 0.000 0.219 13 P C 1.565 178.318 177.300 -0.912 0.000 1.144 13 P CA 1.406 63.313 63.100 -1.989 0.000 0.806 13 P CB 0.192 31.081 31.700 -1.351 0.000 0.771 14 E N -1.828 118.089 120.200 -0.472 0.000 2.482 14 E HA -0.155 4.191 4.350 -0.006 0.000 0.196 14 E C 1.182 177.684 176.600 -0.163 0.000 1.047 14 E CA 1.105 57.351 56.400 -0.257 0.000 0.869 14 E CB -1.057 28.504 29.700 -0.232 0.000 0.836 14 E HN 0.491 nan 8.360 nan 0.000 0.520 15 H N -1.586 117.421 119.070 -0.105 0.000 2.755 15 H HA 0.100 4.654 4.556 -0.003 0.000 0.273 15 H C 0.685 176.109 175.328 0.159 0.000 1.055 15 H CA -0.197 55.881 56.048 0.051 0.000 1.191 15 H CB 0.224 30.025 29.762 0.065 0.000 1.536 15 H HN 0.165 nan 8.280 nan 0.000 0.529 16 W N 1.543 122.950 121.300 0.179 0.000 2.467 16 W HA -0.082 4.577 4.660 -0.001 0.000 0.275 16 W C 2.260 178.868 176.519 0.150 0.000 1.239 16 W CA 0.994 58.440 57.345 0.168 0.000 1.266 16 W CB -1.156 28.349 29.460 0.074 0.000 1.112 16 W HN 0.541 nan 8.180 nan 0.000 0.576 17 H N -0.178 119.051 119.070 0.265 0.000 2.457 17 H HA -0.087 4.466 4.556 -0.005 0.000 0.297 17 H C 1.745 177.150 175.328 0.128 0.000 1.092 17 H CA 1.988 58.134 56.048 0.164 0.000 1.309 17 H CB -0.614 29.191 29.762 0.071 0.000 1.382 17 H HN 0.030 nan 8.280 nan 0.000 0.535 18 K N -0.104 120.016 120.400 -0.467 0.000 2.097 18 K HA -0.093 4.223 4.320 -0.006 0.000 0.205 18 K C 1.188 177.691 176.600 -0.161 0.000 1.050 18 K CA 1.401 57.497 56.287 -0.318 0.000 0.938 18 K CB 0.189 32.501 32.500 -0.314 0.000 0.718 18 K HN 0.360 nan 8.250 nan 0.000 0.442 19 D N -0.862 119.450 120.400 -0.146 0.000 2.338 19 D HA 0.053 4.690 4.640 -0.006 0.000 0.208 19 D C -0.369 175.495 176.300 -0.727 0.000 0.997 19 D CA 0.684 54.424 54.000 -0.434 0.000 0.880 19 D CB 0.504 41.002 40.800 -0.502 0.000 0.980 19 D HN 0.017 nan 8.370 nan 0.000 0.509 20 F N 0.146 120.088 119.950 -0.014 0.000 2.809 20 F HA 0.299 4.821 4.527 -0.008 0.000 0.369 20 F C -1.809 174.011 175.800 0.033 0.000 1.225 20 F CA -1.910 56.078 58.000 -0.020 0.000 1.201 20 F CB 1.824 40.772 39.000 -0.087 0.000 1.527 20 F HN -0.255 nan 8.300 nan 0.000 0.565 21 P HA -0.209 nan 4.420 nan 0.000 0.219 21 P C 1.806 179.186 177.300 0.133 0.000 1.144 21 P CA 1.351 64.528 63.100 0.128 0.000 0.806 21 P CB 0.510 32.252 31.700 0.071 0.000 0.771 22 I N -1.318 119.332 120.570 0.133 0.000 3.334 22 I HA -0.106 4.061 4.170 -0.006 0.000 0.282 22 I C 1.807 177.991 176.117 0.111 0.000 1.313 22 I CA 0.274 61.635 61.300 0.101 0.000 1.396 22 I CB -0.169 37.878 38.000 0.078 0.000 1.054 22 I HN -0.117 nan 8.210 nan 0.000 0.495 23 A N 0.680 123.596 122.820 0.160 0.000 1.978 23 A HA -0.195 4.122 4.320 -0.006 0.000 0.220 23 A C 1.932 179.583 177.584 0.113 0.000 1.170 23 A CA 1.367 53.508 52.037 0.174 0.000 0.636 23 A CB -0.261 18.901 19.000 0.269 0.000 0.810 23 A HN 0.451 nan 8.150 nan 0.000 0.448 24 K N 0.193 120.650 120.400 0.094 0.000 2.570 24 K HA 0.237 4.554 4.320 -0.006 0.000 0.210 24 K C 1.031 177.658 176.600 0.045 0.000 1.048 24 K CA 0.085 56.400 56.287 0.047 0.000 1.167 24 K CB 0.305 32.820 32.500 0.024 0.000 0.892 24 K HN 0.399 nan 8.250 nan 0.000 0.480 25 G N 1.380 110.215 108.800 0.058 0.000 2.492 25 G HA2 -0.139 3.818 3.960 -0.006 0.000 0.308 25 G HA3 -0.139 3.818 3.960 -0.006 0.000 0.308 25 G C 0.589 175.517 174.900 0.048 0.000 1.323 25 G CA -0.034 45.099 45.100 0.055 0.000 1.132 25 G HN 0.190 nan 8.290 nan 0.000 0.630 26 E N -1.262 118.969 120.200 0.053 0.000 2.485 26 E HA 0.068 4.415 4.350 -0.006 0.000 0.213 26 E C 1.509 178.153 176.600 0.074 0.000 0.923 26 E CA -0.028 56.403 56.400 0.053 0.000 1.054 26 E CB 0.889 30.616 29.700 0.045 0.000 1.077 26 E HN 0.485 nan 8.360 nan 0.000 0.509 27 R N 1.407 121.960 120.500 0.088 0.000 2.734 27 R HA 0.115 4.452 4.340 -0.006 0.000 0.395 27 R C -0.374 176.017 176.300 0.151 0.000 1.096 27 R CA -0.145 56.032 56.100 0.128 0.000 1.071 27 R CB 0.314 30.677 30.300 0.105 0.000 1.348 27 R HN -0.129 nan 8.270 nan 0.000 0.600 28 Q N 0.458 120.337 119.800 0.131 0.000 2.340 28 Q HA 0.284 4.621 4.340 -0.006 0.000 0.249 28 Q C -0.606 175.488 176.000 0.156 0.000 0.957 28 Q CA 0.243 56.123 55.803 0.128 0.000 0.882 28 Q CB 2.057 30.846 28.738 0.085 0.000 1.235 28 Q HN 0.212 nan 8.270 nan 0.000 0.439 29 S N 2.470 118.252 115.700 0.138 0.000 2.536 29 S HA 0.676 5.142 4.470 -0.006 0.000 0.298 29 S C -2.369 172.192 174.600 -0.065 0.000 1.083 29 S CA -1.125 57.106 58.200 0.052 0.000 0.995 29 S CB 2.061 65.338 63.200 0.127 0.000 1.058 29 S HN 0.422 nan 8.310 nan 0.000 0.488 30 P HA 0.657 nan 4.420 nan 0.000 0.287 30 P C -1.035 176.079 177.300 -0.309 0.000 1.296 30 P CA -0.628 62.110 63.100 -0.604 0.000 0.811 30 P CB 0.783 31.925 31.700 -0.931 0.000 1.211 31 V N -4.006 115.714 119.914 -0.324 0.000 3.206 31 V HA 0.610 4.727 4.120 -0.006 0.000 0.305 31 V C -1.282 174.721 176.094 -0.151 0.000 1.257 31 V CA -1.098 61.072 62.300 -0.216 0.000 1.057 31 V CB 1.605 33.242 31.823 -0.311 0.000 1.075 31 V HN 0.462 nan 8.190 nan 0.000 0.443 32 D N 0.846 121.157 120.400 -0.148 0.000 2.249 32 D HA 0.475 5.112 4.640 -0.006 0.000 0.246 32 D C -0.318 175.866 176.300 -0.194 0.000 1.114 32 D CA -0.260 53.662 54.000 -0.130 0.000 0.854 32 D CB 0.979 41.716 40.800 -0.104 0.000 1.132 32 D HN 0.667 nan 8.370 nan 0.000 0.461 33 I N 3.643 124.071 120.570 -0.237 0.000 2.281 33 I HA 0.105 4.271 4.170 -0.006 0.000 0.293 33 I C 0.127 176.032 176.117 -0.352 0.000 1.085 33 I CA -0.440 60.621 61.300 -0.398 0.000 1.257 33 I CB 0.673 38.252 38.000 -0.702 0.000 1.430 33 I HN 0.397 nan 8.210 nan 0.000 0.489 34 D N 5.594 125.843 120.400 -0.252 0.000 2.422 34 D HA -0.009 4.628 4.640 -0.006 0.000 0.227 34 D C 1.540 177.732 176.300 -0.180 0.000 1.190 34 D CA -0.217 53.690 54.000 -0.156 0.000 0.905 34 D CB 1.075 41.828 40.800 -0.077 0.000 1.034 34 D HN 0.659 nan 8.370 nan 0.000 0.507 35 T N 1.271 115.683 114.554 -0.236 0.000 2.946 35 T HA -0.204 4.142 4.350 -0.006 0.000 0.271 35 T C 1.231 175.786 174.700 -0.243 0.000 1.104 35 T CA 1.101 63.078 62.100 -0.206 0.000 1.114 35 T CB -0.265 68.504 68.868 -0.167 0.000 0.867 35 T HN 0.478 nan 8.240 nan 0.000 0.513 36 H N -0.319 118.757 119.070 0.009 0.000 2.592 36 H HA 0.253 4.806 4.556 -0.005 0.000 0.265 36 H C 1.674 177.004 175.328 0.004 0.000 0.955 36 H CA 0.927 56.984 56.048 0.015 0.000 1.175 36 H CB 0.411 30.177 29.762 0.006 0.000 1.433 36 H HN 0.430 nan 8.280 nan 0.000 0.537 37 T N 0.086 114.685 114.554 0.073 0.000 2.990 37 T HA 0.254 4.601 4.350 -0.006 0.000 0.249 37 T C 1.067 175.777 174.700 0.015 0.000 1.039 37 T CA 0.119 62.240 62.100 0.034 0.000 1.036 37 T CB 0.226 69.100 68.868 0.010 0.000 0.994 37 T HN 0.296 nan 8.240 nan 0.000 0.489 38 A N 2.233 125.054 122.820 0.003 0.000 2.511 38 A HA 0.345 4.662 4.320 -0.006 0.000 0.242 38 A C 0.448 178.057 177.584 0.041 0.000 1.069 38 A CA 0.156 52.209 52.037 0.026 0.000 0.763 38 A CB 0.181 19.229 19.000 0.080 0.000 1.001 38 A HN 0.005 nan 8.150 nan 0.000 0.498 39 K N 2.286 122.709 120.400 0.038 0.000 2.253 39 K HA 0.168 4.485 4.320 -0.006 0.000 0.277 39 K C -1.190 175.413 176.600 0.004 0.000 1.053 39 K CA -0.385 55.921 56.287 0.032 0.000 0.892 39 K CB 0.647 33.158 32.500 0.017 0.000 1.102 39 K HN 0.657 nan 8.250 nan 0.000 0.469 40 Y N 3.502 123.755 120.300 -0.079 0.000 2.650 40 Y HA 0.025 4.572 4.550 -0.006 0.000 0.342 40 Y C -0.341 175.514 175.900 -0.075 0.000 1.110 40 Y CA -0.181 57.847 58.100 -0.119 0.000 1.438 40 Y CB 0.289 38.683 38.460 -0.111 0.000 1.181 40 Y HN 0.451 nan 8.280 nan 0.000 0.526 41 D N 8.917 128.843 120.400 -0.790 0.000 2.414 41 D HA 0.322 4.959 4.640 -0.006 0.000 0.232 41 D C -2.288 173.513 176.300 -0.832 0.000 1.070 41 D CA -2.630 51.022 54.000 -0.581 0.000 0.839 41 D CB 1.879 42.514 40.800 -0.274 0.000 1.079 41 D HN 0.321 nan 8.370 nan 0.000 0.521 42 P HA 0.036 nan 4.420 nan 0.000 0.249 42 P C 0.734 177.931 177.300 -0.171 0.000 1.229 42 P CA 0.246 63.123 63.100 -0.372 0.000 0.788 42 P CB 0.155 31.821 31.700 -0.057 0.000 1.072 43 S N -1.522 114.078 115.700 -0.166 0.000 2.575 43 S HA 0.108 4.575 4.470 -0.006 0.000 0.215 43 S C 0.633 175.196 174.600 -0.062 0.000 0.966 43 S CA -0.191 57.961 58.200 -0.081 0.000 0.911 43 S CB -0.748 62.416 63.200 -0.060 0.000 0.780 43 S HN -0.094 nan 8.310 nan 0.000 0.514 44 L N 2.818 123.981 121.223 -0.099 0.000 2.319 44 L HA 0.452 4.788 4.340 -0.006 0.000 0.280 44 L C 0.173 177.055 176.870 0.019 0.000 1.099 44 L CA 0.202 55.028 54.840 -0.024 0.000 0.828 44 L CB 0.820 42.846 42.059 -0.055 0.000 1.150 44 L HN 0.116 nan 8.230 nan 0.000 0.442 45 K N 4.535 124.972 120.400 0.061 0.000 2.090 45 K HA 0.451 4.768 4.320 -0.006 0.000 0.250 45 K C -2.255 174.414 176.600 0.114 0.000 1.004 45 K CA -1.496 54.825 56.287 0.056 0.000 0.919 45 K CB 0.125 32.640 32.500 0.025 0.000 1.045 45 K HN 0.328 nan 8.250 nan 0.000 0.471 46 P HA 0.028 nan 4.420 nan 0.000 0.272 46 P C -0.600 176.715 177.300 0.025 0.000 1.223 46 P CA -0.105 63.053 63.100 0.097 0.000 0.784 46 P CB 0.439 32.164 31.700 0.042 0.000 0.923 47 L N 0.969 122.183 121.223 -0.015 0.000 2.453 47 L HA 0.368 4.704 4.340 -0.006 0.000 0.261 47 L C 0.849 177.634 176.870 -0.141 0.000 1.179 47 L CA 0.172 54.909 54.840 -0.172 0.000 0.813 47 L CB 0.590 42.477 42.059 -0.286 0.000 1.110 47 L HN 0.378 nan 8.230 nan 0.000 0.466 48 S N 1.255 116.844 115.700 -0.184 0.000 2.779 48 S HA 0.516 4.983 4.470 -0.006 0.000 0.293 48 S C -0.943 173.506 174.600 -0.251 0.000 1.150 48 S CA -0.588 57.508 58.200 -0.174 0.000 1.057 48 S CB 1.065 64.190 63.200 -0.126 0.000 1.021 48 S HN 0.260 nan 8.310 nan 0.000 0.485 49 V N 4.420 124.148 119.914 -0.311 0.000 2.334 49 V HA 0.517 4.633 4.120 -0.006 0.000 0.281 49 V C 0.025 175.850 176.094 -0.449 0.000 1.016 49 V CA -0.634 61.346 62.300 -0.533 0.000 0.832 49 V CB 1.338 32.771 31.823 -0.650 0.000 0.999 49 V HN 0.811 nan 8.190 nan 0.000 0.439 50 S N 4.595 120.079 115.700 -0.360 0.000 2.505 50 S HA 0.495 4.962 4.470 -0.006 0.000 0.280 50 S C -0.333 174.283 174.600 0.026 0.000 1.197 50 S CA -0.342 57.774 58.200 -0.140 0.000 1.138 50 S CB 0.134 63.294 63.200 -0.067 0.000 1.010 50 S HN 0.673 nan 8.310 nan 0.000 0.480 51 Y N 1.164 121.455 120.300 -0.015 0.000 2.557 51 Y HA 0.129 4.678 4.550 -0.003 0.000 0.247 51 Y C 1.860 177.766 175.900 0.011 0.000 1.164 51 Y CA -1.413 56.685 58.100 -0.003 0.000 1.218 51 Y CB -0.250 38.204 38.460 -0.010 0.000 1.210 51 Y HN 0.581 nan 8.280 nan 0.000 0.529 52 D N -0.128 120.353 120.400 0.136 0.000 2.265 52 D HA -0.228 4.409 4.640 -0.006 0.000 0.208 52 D C 1.124 177.471 176.300 0.079 0.000 0.977 52 D CA 1.054 55.103 54.000 0.082 0.000 0.871 52 D CB 0.171 40.995 40.800 0.039 0.000 0.925 52 D HN 0.276 nan 8.370 nan 0.000 0.485 53 Q N 0.407 120.263 119.800 0.094 0.000 2.189 53 Q HA 0.376 4.713 4.340 -0.006 0.000 0.221 53 Q C -0.351 175.717 176.000 0.112 0.000 0.848 53 Q CA -0.306 55.548 55.803 0.084 0.000 1.007 53 Q CB 0.627 29.404 28.738 0.066 0.000 1.116 53 Q HN 0.336 nan 8.270 nan 0.000 0.481 54 A N 0.025 122.935 122.820 0.149 0.000 2.498 54 A HA 0.395 4.712 4.320 -0.006 0.000 0.239 54 A C -0.221 177.498 177.584 0.226 0.000 1.068 54 A CA 0.337 52.506 52.037 0.220 0.000 0.766 54 A CB 0.315 19.467 19.000 0.253 0.000 1.003 54 A HN 0.267 nan 8.150 nan 0.000 0.497 55 T N 2.140 116.873 114.554 0.297 0.000 2.930 55 T HA 0.458 4.805 4.350 -0.006 0.000 0.313 55 T C -0.062 174.648 174.700 0.017 0.000 1.019 55 T CA -0.186 61.997 62.100 0.138 0.000 1.004 55 T CB 0.794 69.719 68.868 0.095 0.000 0.987 55 T HN 0.936 nan 8.240 nan 0.000 0.456 56 S N 3.516 119.076 115.700 -0.233 0.000 2.537 56 S HA 0.565 5.032 4.470 -0.006 0.000 0.275 56 S C 0.826 175.264 174.600 -0.269 0.000 1.272 56 S CA -0.894 56.936 58.200 -0.617 0.000 1.050 56 S CB 0.874 63.699 63.200 -0.626 0.000 0.961 56 S HN 0.589 nan 8.310 nan 0.000 0.496 57 L N 1.283 122.364 121.223 -0.237 0.000 2.435 57 L HA 0.382 4.719 4.340 -0.006 0.000 0.195 57 L C 0.887 177.730 176.870 -0.044 0.000 1.072 57 L CA 0.035 54.815 54.840 -0.100 0.000 0.833 57 L CB -0.093 41.926 42.059 -0.065 0.000 1.081 57 L HN 0.849 nan 8.230 nan 0.000 0.485 58 R N -0.787 119.688 120.500 -0.042 0.000 2.741 58 R HA 0.555 4.892 4.340 -0.006 0.000 0.274 58 R C -1.449 174.823 176.300 -0.047 0.000 1.029 58 R CA -0.673 55.438 56.100 0.018 0.000 0.880 58 R CB 1.472 31.762 30.300 -0.017 0.000 1.264 58 R HN -0.043 nan 8.270 nan 0.000 0.465 59 I N 1.119 121.631 120.570 -0.097 0.000 2.509 59 I HA 0.665 4.832 4.170 -0.006 0.000 0.293 59 I C -1.695 174.336 176.117 -0.142 0.000 1.020 59 I CA -1.456 59.705 61.300 -0.233 0.000 1.088 59 I CB 1.884 39.541 38.000 -0.572 0.000 1.267 59 I HN 0.699 nan 8.210 nan 0.000 0.430 60 L N 7.580 128.750 121.223 -0.088 0.000 2.455 60 L HA 0.535 4.872 4.340 -0.006 0.000 0.264 60 L C -1.540 175.323 176.870 -0.013 0.000 0.968 60 L CA -0.345 54.459 54.840 -0.060 0.000 0.827 60 L CB 1.880 43.901 42.059 -0.063 0.000 1.317 60 L HN 0.616 nan 8.230 nan 0.000 0.407 61 N N 2.380 121.066 118.700 -0.022 0.000 2.485 61 N HA 0.192 4.929 4.740 -0.006 0.000 0.243 61 N C -0.136 175.348 175.510 -0.043 0.000 0.987 61 N CA -0.291 52.761 53.050 0.003 0.000 0.940 61 N CB 0.719 39.206 38.487 -0.001 0.000 1.122 61 N HN 0.794 nan 8.380 nan 0.000 0.509 62 N N 2.865 121.498 118.700 -0.112 0.000 2.398 62 N HA 0.140 4.877 4.740 -0.006 0.000 0.188 62 N C 1.045 176.478 175.510 -0.129 0.000 1.122 62 N CA 0.459 53.417 53.050 -0.153 0.000 0.866 62 N CB 0.126 38.466 38.487 -0.244 0.000 0.970 62 N HN 0.600 nan 8.380 nan 0.000 0.462 63 G N 0.111 108.876 108.800 -0.060 0.000 2.175 63 G HA2 -0.299 3.658 3.960 -0.006 0.000 0.244 63 G HA3 -0.299 3.658 3.960 -0.006 0.000 0.244 63 G C 0.514 175.532 174.900 0.197 0.000 0.982 63 G CA 0.492 45.624 45.100 0.054 0.000 0.641 63 G HN 0.775 nan 8.290 nan 0.000 0.527 64 H N -1.918 117.271 119.070 0.199 0.000 3.876 64 H HA 0.679 5.245 4.556 0.016 0.000 0.262 64 H C 0.539 176.020 175.328 0.256 0.000 1.158 64 H CA 0.769 57.004 56.048 0.313 0.000 1.170 64 H CB 0.335 30.218 29.762 0.201 0.000 1.528 64 H HN 1.555 nan 8.280 nan 0.000 0.689 65 A N 1.075 123.850 122.820 -0.074 0.000 2.375 65 A HA 0.445 4.762 4.320 -0.006 0.000 0.299 65 A C -2.087 175.537 177.584 0.066 0.000 1.044 65 A CA -0.482 51.565 52.037 0.016 0.000 0.585 65 A CB 0.190 19.176 19.000 -0.024 0.000 1.438 65 A HN 0.279 nan 8.150 nan 0.000 0.574 66 F N 0.173 120.176 119.950 0.090 0.000 2.532 66 F HA 0.798 5.309 4.527 -0.027 0.000 0.321 66 F C -0.499 175.303 175.800 0.005 0.000 1.089 66 F CA -0.875 57.112 58.000 -0.021 0.000 0.926 66 F CB 1.553 40.509 39.000 -0.074 0.000 1.168 66 F HN 0.505 nan 8.300 nan 0.000 0.459 67 N N 1.957 120.666 118.700 0.015 0.000 2.342 67 N HA 0.537 5.274 4.740 -0.006 0.000 0.293 67 N C -1.744 173.681 175.510 -0.141 0.000 1.026 67 N CA -0.895 52.105 53.050 -0.083 0.000 0.857 67 N CB 2.831 41.257 38.487 -0.103 0.000 1.256 67 N HN 0.434 nan 8.380 nan 0.000 0.484 68 V N 2.520 122.237 119.914 -0.329 0.000 2.311 68 V HA 0.195 4.311 4.120 -0.006 0.000 0.275 68 V C -0.106 175.789 176.094 -0.333 0.000 1.022 68 V CA -0.466 61.528 62.300 -0.510 0.000 0.830 68 V CB 0.795 32.000 31.823 -1.030 0.000 1.012 68 V HN 0.626 nan 8.190 nan 0.000 0.452 69 E N 4.209 124.279 120.200 -0.217 0.000 2.231 69 E HA 0.606 4.953 4.350 -0.006 0.000 0.277 69 E C -1.333 175.164 176.600 -0.171 0.000 0.999 69 E CA -0.337 56.019 56.400 -0.073 0.000 0.827 69 E CB 1.638 31.298 29.700 -0.067 0.000 1.101 69 E HN 0.486 nan 8.360 nan 0.000 0.393 70 F N 0.696 120.620 119.950 -0.042 0.000 2.546 70 F HA 0.166 4.689 4.527 -0.007 0.000 0.320 70 F C 0.122 175.939 175.800 0.027 0.000 1.076 70 F CA -1.252 56.748 58.000 0.001 0.000 0.928 70 F CB 1.378 40.374 39.000 -0.006 0.000 1.189 70 F HN 0.306 nan 8.300 nan 0.000 0.465 71 D N 1.833 122.363 120.400 0.217 0.000 2.338 71 D HA 0.087 4.724 4.640 -0.006 0.000 0.255 71 D C -0.337 176.076 176.300 0.187 0.000 1.237 71 D CA -0.096 53.998 54.000 0.156 0.000 0.883 71 D CB 0.321 41.185 40.800 0.107 0.000 1.087 71 D HN 0.505 nan 8.370 nan 0.000 0.485 72 D N 1.694 122.221 120.400 0.212 0.000 3.008 72 D HA 0.007 4.644 4.640 -0.006 0.000 0.312 72 D C 0.299 176.769 176.300 0.284 0.000 1.361 72 D CA -0.387 53.768 54.000 0.258 0.000 0.858 72 D CB -0.131 40.923 40.800 0.423 0.000 1.098 72 D HN 0.215 nan 8.370 nan 0.000 0.482 73 S N -0.873 114.938 115.700 0.185 0.000 2.503 73 S HA 0.108 4.575 4.470 -0.006 0.000 0.217 73 S C 0.735 175.409 174.600 0.124 0.000 0.999 73 S CA -0.007 58.289 58.200 0.159 0.000 0.914 73 S CB 0.278 63.545 63.200 0.113 0.000 0.782 73 S HN 0.309 nan 8.310 nan 0.000 0.520 74 Q N 0.123 119.982 119.800 0.098 0.000 2.565 74 Q HA 0.350 4.686 4.340 -0.006 0.000 0.294 74 Q C -1.997 174.021 176.000 0.029 0.000 1.005 74 Q CA -0.926 54.911 55.803 0.056 0.000 0.771 74 Q CB 1.048 29.815 28.738 0.049 0.000 1.486 74 Q HN -0.006 nan 8.270 nan 0.000 0.422 75 D N 1.649 122.051 120.400 0.003 0.000 2.597 75 D HA 0.038 4.674 4.640 -0.006 0.000 0.228 75 D C 0.252 176.565 176.300 0.021 0.000 1.120 75 D CA 0.486 54.478 54.000 -0.013 0.000 1.083 75 D CB 0.284 41.066 40.800 -0.029 0.000 1.116 75 D HN 0.268 nan 8.370 nan 0.000 0.487 76 K N 0.331 120.758 120.400 0.045 0.000 2.168 76 K HA 0.210 4.526 4.320 -0.006 0.000 0.201 76 K C 0.653 177.313 176.600 0.101 0.000 1.049 76 K CA 0.334 56.664 56.287 0.072 0.000 0.974 76 K CB 0.614 33.172 32.500 0.096 0.000 0.792 76 K HN 0.153 nan 8.250 nan 0.000 0.463 77 A N 2.281 125.166 122.820 0.109 0.000 2.409 77 A HA 0.474 4.791 4.320 -0.006 0.000 0.300 77 A C -0.414 177.319 177.584 0.249 0.000 1.273 77 A CA -0.676 51.493 52.037 0.222 0.000 0.774 77 A CB 0.644 19.668 19.000 0.040 0.000 1.144 77 A HN 0.045 nan 8.150 nan 0.000 0.472 78 V N 0.781 120.817 119.914 0.204 0.000 3.001 78 V HA 0.810 4.927 4.120 -0.006 0.000 0.314 78 V C -0.713 175.375 176.094 -0.011 0.000 1.099 78 V CA -1.043 61.327 62.300 0.115 0.000 0.989 78 V CB 1.968 33.795 31.823 0.008 0.000 1.040 78 V HN 0.819 nan 8.190 nan 0.000 0.434 79 L N 3.219 124.391 121.223 -0.086 0.000 2.333 79 L HA 0.754 5.091 4.340 -0.006 0.000 0.280 79 L C -0.596 176.175 176.870 -0.165 0.000 1.004 79 L CA -0.388 54.286 54.840 -0.276 0.000 0.820 79 L CB 1.488 43.172 42.059 -0.625 0.000 1.247 79 L HN 1.125 nan 8.230 nan 0.000 0.416 80 K N 3.186 123.483 120.400 -0.171 0.000 2.499 80 K HA 0.868 5.185 4.320 -0.006 0.000 0.277 80 K C -0.208 176.306 176.600 -0.143 0.000 1.025 80 K CA -0.335 55.891 56.287 -0.102 0.000 0.900 80 K CB 1.888 34.353 32.500 -0.058 0.000 1.494 80 K HN 0.711 nan 8.250 nan 0.000 0.442 81 G N -0.475 108.265 108.800 -0.100 0.000 2.632 81 G HA2 0.185 4.141 3.960 -0.006 0.000 0.224 81 G HA3 0.185 4.141 3.960 -0.006 0.000 0.224 81 G C 0.526 175.352 174.900 -0.123 0.000 1.341 81 G CA 0.208 45.253 45.100 -0.091 0.000 0.880 81 G HN 1.710 nan 8.290 nan 0.000 0.566 82 G N -0.678 108.074 108.800 -0.080 0.000 2.583 82 G HA2 -0.049 3.908 3.960 -0.006 0.000 0.292 82 G HA3 -0.049 3.908 3.960 -0.006 0.000 0.292 82 G C -0.249 174.651 174.900 0.000 0.000 1.203 82 G CA 1.748 46.821 45.100 -0.045 0.000 0.987 82 G HN 1.581 nan 8.290 nan 0.000 0.554 83 P HA 0.193 nan 4.420 nan 0.000 0.240 83 P C 0.990 178.267 177.300 -0.038 0.000 1.190 83 P CA 0.480 63.585 63.100 0.008 0.000 0.781 83 P CB 0.011 31.737 31.700 0.044 0.000 0.931 84 L N 0.636 121.799 121.223 -0.099 0.000 2.436 84 L HA 0.300 4.637 4.340 -0.006 0.000 0.265 84 L C 0.389 177.278 176.870 0.031 0.000 1.168 84 L CA 0.056 54.856 54.840 -0.066 0.000 0.815 84 L CB 0.125 42.065 42.059 -0.200 0.000 1.109 84 L HN -0.198 nan 8.230 nan 0.000 0.462 85 D N 2.213 122.683 120.400 0.117 0.000 2.462 85 D HA 0.506 5.143 4.640 -0.006 0.000 0.245 85 D C 0.308 176.669 176.300 0.102 0.000 1.122 85 D CA 0.316 54.364 54.000 0.080 0.000 0.864 85 D CB 1.826 42.657 40.800 0.052 0.000 1.098 85 D HN 0.799 nan 8.370 nan 0.000 0.541 86 G N 1.956 110.789 108.800 0.054 0.000 2.655 86 G HA2 -0.165 3.792 3.960 -0.006 0.000 0.680 86 G HA3 -0.165 3.792 3.960 -0.006 0.000 0.680 86 G C -0.268 174.654 174.900 0.038 0.000 1.302 86 G CA -0.989 44.104 45.100 -0.012 0.000 0.872 86 G HN 0.341 nan 8.290 nan 0.000 0.540 87 T N 0.373 114.881 114.554 -0.077 0.000 2.909 87 T HA 0.598 4.945 4.350 -0.006 0.000 0.289 87 T C -0.807 173.771 174.700 -0.203 0.000 1.005 87 T CA 0.316 62.378 62.100 -0.063 0.000 1.084 87 T CB 1.161 69.961 68.868 -0.113 0.000 0.975 87 T HN 0.525 nan 8.240 nan 0.000 0.509 88 Y N 0.804 121.001 120.300 -0.173 0.000 2.361 88 Y HA 0.452 4.997 4.550 -0.007 0.000 0.337 88 Y C 0.584 176.369 175.900 -0.192 0.000 0.965 88 Y CA -1.066 56.929 58.100 -0.175 0.000 1.091 88 Y CB 1.528 39.921 38.460 -0.113 0.000 1.182 88 Y HN 0.385 nan 8.280 nan 0.000 0.450 89 R N 2.812 123.093 120.500 -0.364 0.000 2.265 89 R HA 0.363 4.700 4.340 -0.006 0.000 0.319 89 R C -0.938 175.226 176.300 -0.227 0.000 1.006 89 R CA -1.126 54.722 56.100 -0.419 0.000 0.880 89 R CB 1.185 30.920 30.300 -0.942 0.000 1.077 89 R HN 0.588 nan 8.270 nan 0.000 0.454 90 L N 5.371 126.542 121.223 -0.086 0.000 2.565 90 L HA 0.055 4.392 4.340 -0.006 0.000 0.275 90 L C 0.661 177.435 176.870 -0.160 0.000 1.137 90 L CA 0.809 55.433 54.840 -0.361 0.000 0.915 90 L CB 0.123 41.855 42.059 -0.544 0.000 1.232 90 L HN 0.796 nan 8.230 nan 0.000 0.473 91 I N 3.039 123.599 120.570 -0.016 0.000 2.927 91 I HA 0.119 4.286 4.170 -0.006 0.000 0.268 91 I C 0.012 176.183 176.117 0.091 0.000 1.153 91 I CA 0.249 61.637 61.300 0.148 0.000 1.459 91 I CB 0.251 38.406 38.000 0.257 0.000 1.149 91 I HN 0.907 nan 8.210 nan 0.000 0.443 92 Q N 0.323 120.130 119.800 0.012 0.000 2.756 92 Q HA 0.383 4.719 4.340 -0.006 0.000 0.295 92 Q C -1.275 174.790 176.000 0.108 0.000 0.903 92 Q CA -0.802 55.040 55.803 0.066 0.000 0.768 92 Q CB 1.242 29.995 28.738 0.025 0.000 1.472 92 Q HN 0.152 nan 8.270 nan 0.000 0.416 93 F N -0.863 119.161 119.950 0.123 0.000 2.601 93 F HA 0.924 5.450 4.527 -0.001 0.000 0.309 93 F C -1.199 174.599 175.800 -0.003 0.000 1.089 93 F CA -0.552 57.442 58.000 -0.011 0.000 0.940 93 F CB 1.916 40.859 39.000 -0.094 0.000 1.273 93 F HN 0.908 nan 8.300 nan 0.000 0.450 94 H N 0.129 119.249 119.070 0.082 0.000 2.960 94 H HA 0.654 5.210 4.556 0.000 0.000 0.323 94 H C -2.256 172.860 175.328 -0.354 0.000 1.326 94 H CA -1.162 54.783 56.048 -0.172 0.000 1.124 94 H CB 1.696 31.397 29.762 -0.102 0.000 1.853 94 H HN 0.637 nan 8.280 nan 0.000 0.536 95 F N -0.305 119.617 119.950 -0.047 0.000 2.631 95 F HA 0.515 5.034 4.527 -0.013 0.000 0.328 95 F C 0.163 175.997 175.800 0.057 0.000 1.067 95 F CA -0.696 57.380 58.000 0.126 0.000 0.969 95 F CB 1.716 40.979 39.000 0.438 0.000 1.332 95 F HN 0.414 nan 8.300 nan 0.000 0.490 96 H N 0.100 119.519 119.070 0.583 0.000 2.689 96 H HA 0.315 4.871 4.556 0.000 0.000 0.346 96 H C -1.574 174.091 175.328 0.562 0.000 1.037 96 H CA -0.883 55.373 56.048 0.347 0.000 1.234 96 H CB 1.969 31.907 29.762 0.292 0.000 1.572 96 H HN 0.810 nan 8.280 nan 0.000 0.524 97 W N 2.012 123.599 121.300 0.479 0.000 3.047 97 W HA 0.712 5.358 4.660 -0.024 0.000 0.341 97 W C -0.755 176.014 176.519 0.417 0.000 1.225 97 W CA -1.353 56.217 57.345 0.374 0.000 1.150 97 W CB 0.568 30.256 29.460 0.381 0.000 1.470 97 W HN 0.664 nan 8.180 nan 0.000 0.578 98 G N -0.117 108.987 108.800 0.505 0.000 2.552 98 G HA2 0.424 4.381 3.960 -0.006 0.000 0.324 98 G HA3 0.424 4.381 3.960 -0.006 0.000 0.324 98 G C 0.329 175.479 174.900 0.417 0.000 1.217 98 G CA -0.417 44.956 45.100 0.454 0.000 0.989 98 G HN 0.893 nan 8.290 nan 0.000 0.490 99 S N -1.160 114.737 115.700 0.330 0.000 2.414 99 S HA 0.162 4.628 4.470 -0.006 0.000 0.227 99 S C 0.794 175.504 174.600 0.183 0.000 1.022 99 S CA 0.394 58.742 58.200 0.248 0.000 0.958 99 S CB -0.154 63.166 63.200 0.200 0.000 0.797 99 S HN 0.209 nan 8.310 nan 0.000 0.493 100 L N 1.736 123.060 121.223 0.168 0.000 2.301 100 L HA 0.508 4.844 4.340 -0.006 0.000 0.264 100 L C 0.428 177.351 176.870 0.088 0.000 1.016 100 L CA -0.420 54.485 54.840 0.109 0.000 0.821 100 L CB 1.065 43.177 42.059 0.087 0.000 1.346 100 L HN 0.033 nan 8.230 nan 0.000 0.429 101 D N 1.009 121.439 120.400 0.049 0.000 2.371 101 D HA -0.041 4.596 4.640 -0.006 0.000 0.221 101 D C 1.552 177.849 176.300 -0.004 0.000 0.986 101 D CA 0.854 54.869 54.000 0.024 0.000 0.899 101 D CB 0.430 41.233 40.800 0.006 0.000 0.902 101 D HN 0.829 nan 8.370 nan 0.000 0.530 102 G N 0.252 109.047 108.800 -0.008 0.000 2.985 102 G HA2 -0.007 3.949 3.960 -0.006 0.000 0.209 102 G HA3 -0.007 3.949 3.960 -0.006 0.000 0.209 102 G C 0.576 175.420 174.900 -0.092 0.000 1.165 102 G CA -0.026 45.043 45.100 -0.052 0.000 0.776 102 G HN 0.334 nan 8.290 nan 0.000 0.541 103 Q N -3.271 116.477 119.800 -0.086 0.000 2.565 103 Q HA 0.645 4.982 4.340 -0.006 0.000 0.294 103 Q C 0.145 175.989 176.000 -0.260 0.000 1.005 103 Q CA -0.552 55.097 55.803 -0.257 0.000 0.771 103 Q CB 1.632 30.273 28.738 -0.162 0.000 1.486 103 Q HN 0.326 nan 8.270 nan 0.000 0.422 104 G N 0.536 108.932 108.800 -0.674 0.000 3.514 104 G HA2 -0.172 3.785 3.960 -0.006 0.000 0.197 104 G HA3 -0.172 3.785 3.960 -0.006 0.000 0.197 104 G C 0.171 174.950 174.900 -0.202 0.000 1.098 104 G CA 0.084 44.981 45.100 -0.339 0.000 0.884 104 G HN 1.142 nan 8.290 nan 0.000 0.433 105 S N 0.443 116.083 115.700 -0.099 0.000 2.608 105 S HA 0.558 5.024 4.470 -0.006 0.000 0.261 105 S C 0.840 175.445 174.600 0.008 0.000 1.314 105 S CA 0.868 59.154 58.200 0.144 0.000 0.992 105 S CB 1.823 65.273 63.200 0.417 0.000 0.935 105 S HN 0.400 nan 8.310 nan 0.000 0.564 106 E N -0.089 120.200 120.200 0.148 0.000 2.244 106 E HA 0.086 4.433 4.350 -0.006 0.000 0.196 106 E C -0.151 176.440 176.600 -0.015 0.000 0.939 106 E CA 0.294 56.727 56.400 0.056 0.000 0.884 106 E CB 0.020 29.708 29.700 -0.020 0.000 0.850 106 E HN 0.757 nan 8.360 nan 0.000 0.481 107 H N 0.495 119.660 119.070 0.158 0.000 2.482 107 H HA 0.223 4.775 4.556 -0.006 0.000 0.344 107 H C -0.062 175.416 175.328 0.250 0.000 1.151 107 H CA 0.134 56.281 56.048 0.164 0.000 1.300 107 H CB 1.316 31.173 29.762 0.158 0.000 1.494 107 H HN -0.059 nan 8.280 nan 0.000 0.542 108 T N -0.754 113.918 114.554 0.197 0.000 2.876 108 T HA 0.542 4.889 4.350 -0.006 0.000 0.289 108 T C -0.847 173.813 174.700 -0.066 0.000 1.014 108 T CA -0.993 61.118 62.100 0.019 0.000 0.986 108 T CB 1.099 69.935 68.868 -0.055 0.000 1.021 108 T HN 0.264 nan 8.240 nan 0.000 0.458 109 V N 3.191 123.021 119.914 -0.140 0.000 2.311 109 V HA 0.324 4.441 4.120 -0.006 0.000 0.275 109 V C -0.102 175.904 176.094 -0.147 0.000 1.022 109 V CA -0.471 61.718 62.300 -0.185 0.000 0.830 109 V CB 0.442 32.193 31.823 -0.120 0.000 1.012 109 V HN 1.126 nan 8.190 nan 0.000 0.452 110 D N 4.577 124.887 120.400 -0.150 0.000 2.751 110 D HA -0.185 4.452 4.640 -0.006 0.000 0.233 110 D C 1.058 177.307 176.300 -0.084 0.000 1.149 110 D CA 1.028 54.972 54.000 -0.093 0.000 0.682 110 D CB -0.421 40.346 40.800 -0.055 0.000 1.068 110 D HN 0.857 nan 8.370 nan 0.000 0.429 111 K N -2.643 117.697 120.400 -0.099 0.000 3.548 111 K HA -0.231 4.086 4.320 -0.006 0.000 0.296 111 K C 0.530 177.056 176.600 -0.123 0.000 1.324 111 K CA 1.113 57.345 56.287 -0.092 0.000 0.976 111 K CB -1.220 31.239 32.500 -0.069 0.000 1.294 111 K HN 0.526 nan 8.250 nan 0.000 0.464 112 K N 2.430 122.734 120.400 -0.159 0.000 2.322 112 K HA 0.156 4.473 4.320 -0.006 0.000 0.283 112 K C -0.493 175.927 176.600 -0.300 0.000 1.042 112 K CA 0.056 56.194 56.287 -0.249 0.000 0.958 112 K CB 0.560 32.875 32.500 -0.308 0.000 0.984 112 K HN -0.026 nan 8.250 nan 0.000 0.473 113 K N 3.567 123.777 120.400 -0.316 0.000 2.182 113 K HA 0.232 4.548 4.320 -0.006 0.000 0.262 113 K C -1.034 175.361 176.600 -0.342 0.000 0.957 113 K CA -0.730 55.395 56.287 -0.269 0.000 0.842 113 K CB 1.131 33.473 32.500 -0.263 0.000 1.099 113 K HN 0.382 nan 8.250 nan 0.000 0.438 114 Y N 0.010 120.211 120.300 -0.166 0.000 2.458 114 Y HA 0.212 4.758 4.550 -0.006 0.000 0.322 114 Y C 1.431 177.313 175.900 -0.030 0.000 1.259 114 Y CA -0.255 57.798 58.100 -0.077 0.000 1.302 114 Y CB 1.196 39.650 38.460 -0.010 0.000 1.314 114 Y HN 0.765 nan 8.280 nan 0.000 0.509 115 A N 1.165 124.093 122.820 0.180 0.000 1.933 115 A HA 0.278 4.594 4.320 -0.006 0.000 0.218 115 A C 0.889 178.591 177.584 0.197 0.000 1.175 115 A CA 1.831 53.942 52.037 0.124 0.000 0.628 115 A CB -0.590 18.460 19.000 0.084 0.000 0.814 115 A HN 0.758 nan 8.150 nan 0.000 0.444 116 A N -1.876 121.103 122.820 0.265 0.000 2.588 116 A HA 0.694 5.011 4.320 -0.006 0.000 0.290 116 A C -0.924 176.887 177.584 0.379 0.000 1.136 116 A CA -0.142 52.115 52.037 0.367 0.000 0.681 116 A CB 0.960 20.183 19.000 0.372 0.000 1.282 116 A HN 0.267 nan 8.150 nan 0.000 0.421 117 E N -0.008 120.426 120.200 0.390 0.000 2.311 117 E HA 0.470 4.817 4.350 -0.006 0.000 0.281 117 E C -2.146 174.486 176.600 0.053 0.000 0.905 117 E CA -0.603 55.914 56.400 0.195 0.000 0.778 117 E CB 1.639 31.413 29.700 0.123 0.000 1.240 117 E HN 0.665 nan 8.360 nan 0.000 0.410 118 L N 4.862 126.064 121.223 -0.035 0.000 2.275 118 L HA 0.433 4.770 4.340 -0.006 0.000 0.288 118 L C -1.448 175.293 176.870 -0.214 0.000 1.046 118 L CA -0.067 54.605 54.840 -0.280 0.000 0.805 118 L CB 0.763 42.680 42.059 -0.237 0.000 1.193 118 L HN 0.639 nan 8.230 nan 0.000 0.426 119 H N 5.399 124.324 119.070 -0.242 0.000 2.646 119 H HA 0.490 5.041 4.556 -0.008 0.000 0.328 119 H C -1.032 174.186 175.328 -0.182 0.000 0.998 119 H CA -0.803 55.163 56.048 -0.137 0.000 1.225 119 H CB 1.366 31.084 29.762 -0.073 0.000 1.457 119 H HN 0.471 nan 8.280 nan 0.000 0.505 120 L N 4.518 125.794 121.223 0.088 0.000 2.262 120 L HA 0.277 4.613 4.340 -0.006 0.000 0.288 120 L C -0.493 176.376 176.870 -0.001 0.000 1.035 120 L CA -0.562 54.305 54.840 0.045 0.000 0.820 120 L CB 1.110 43.223 42.059 0.089 0.000 1.204 120 L HN 0.384 nan 8.230 nan 0.000 0.424 121 V N 2.930 122.797 119.914 -0.079 0.000 2.439 121 V HA 0.433 4.550 4.120 -0.006 0.000 0.282 121 V C -0.560 175.414 176.094 -0.199 0.000 1.039 121 V CA -0.630 61.664 62.300 -0.009 0.000 0.913 121 V CB 1.112 33.035 31.823 0.166 0.000 0.983 121 V HN 0.666 nan 8.190 nan 0.000 0.460 122 H N 3.018 122.184 119.070 0.161 0.000 2.851 122 H HA 0.589 5.144 4.556 -0.003 0.000 0.372 122 H C -0.869 174.695 175.328 0.394 0.000 1.158 122 H CA -0.704 55.462 56.048 0.198 0.000 1.159 122 H CB 1.462 31.290 29.762 0.112 0.000 1.757 122 H HN 0.782 nan 8.280 nan 0.000 0.546 123 W N 1.115 122.658 121.300 0.405 0.000 2.627 123 W HA 0.459 5.115 4.660 -0.007 0.000 0.339 123 W C -0.593 175.958 176.519 0.054 0.000 1.058 123 W CA -0.894 56.618 57.345 0.278 0.000 1.223 123 W CB 0.850 30.465 29.460 0.259 0.000 1.389 123 W HN 0.453 nan 8.180 nan 0.000 0.541 124 N N 2.675 121.387 118.700 0.018 0.000 2.452 124 N HA 0.019 4.755 4.740 -0.006 0.000 0.266 124 N C 0.269 175.752 175.510 -0.046 0.000 1.209 124 N CA 0.548 53.264 53.050 -0.556 0.000 0.929 124 N CB 0.929 39.177 38.487 -0.399 0.000 1.063 124 N HN 0.548 nan 8.380 nan 0.000 0.472 128 Y N 1.505 121.844 120.300 0.064 0.000 2.457 128 Y HA 0.322 4.869 4.550 -0.006 0.000 0.263 128 Y C 1.877 177.824 175.900 0.077 0.000 1.164 128 Y CA 0.461 58.596 58.100 0.058 0.000 1.274 128 Y CB 0.788 39.263 38.460 0.027 0.000 1.097 128 Y HN 0.411 nan 8.280 nan 0.000 0.523 129 G N 0.896 109.856 108.800 0.267 0.000 2.746 129 G HA2 -0.410 3.547 3.960 -0.006 0.000 0.236 129 G HA3 -0.410 3.547 3.960 -0.006 0.000 0.236 129 G C 0.068 174.999 174.900 0.051 0.000 1.172 129 G CA 1.157 46.392 45.100 0.225 0.000 0.736 129 G HN 0.549 nan 8.290 nan 0.000 0.519 130 D N -2.227 118.026 120.400 -0.244 0.000 2.570 130 D HA 0.605 5.241 4.640 -0.006 0.000 0.244 130 D C 0.690 176.498 176.300 -0.819 0.000 1.178 130 D CA -0.416 53.169 54.000 -0.692 0.000 0.881 130 D CB 0.271 40.887 40.800 -0.306 0.000 1.453 130 D HN 0.144 nan 8.370 nan 0.000 0.447 131 F N 1.145 120.424 119.950 -1.118 0.000 2.046 131 F HA 0.013 4.540 4.527 -0.001 0.000 0.297 131 F C 2.361 177.960 175.800 -0.336 0.000 1.123 131 F CA 2.611 60.173 58.000 -0.729 0.000 1.199 131 F CB -0.667 37.995 39.000 -0.563 0.000 0.972 131 F HN 0.545 nan 8.300 nan 0.000 0.474 132 G N 0.518 109.233 108.800 -0.142 0.000 2.545 132 G HA2 -0.325 3.632 3.960 -0.006 0.000 0.222 132 G HA3 -0.325 3.632 3.960 -0.006 0.000 0.222 132 G C 1.784 176.557 174.900 -0.211 0.000 1.126 132 G CA 1.191 46.209 45.100 -0.136 0.000 0.754 132 G HN 0.234 nan 8.290 nan 0.000 0.583 133 K N 0.620 120.898 120.400 -0.203 0.000 2.116 133 K HA 0.203 4.520 4.320 -0.006 0.000 0.203 133 K C 2.929 179.370 176.600 -0.266 0.000 1.052 133 K CA 1.010 57.197 56.287 -0.167 0.000 0.952 133 K CB -0.748 31.717 32.500 -0.059 0.000 0.729 133 K HN 0.269 nan 8.250 nan 0.000 0.446 134 A N 1.476 124.131 122.820 -0.276 0.000 1.877 134 A HA -0.128 4.188 4.320 -0.006 0.000 0.216 134 A C 1.991 179.330 177.584 -0.410 0.000 1.186 134 A CA 1.876 53.728 52.037 -0.309 0.000 0.620 134 A CB -0.860 18.064 19.000 -0.126 0.000 0.822 134 A HN 0.150 nan 8.150 nan 0.000 0.443 135 V N -2.501 117.131 119.914 -0.469 0.000 3.559 135 V HA -0.039 4.078 4.120 -0.006 0.000 0.272 135 V C 1.024 176.955 176.094 -0.273 0.000 1.235 135 V CA 1.655 63.722 62.300 -0.388 0.000 1.192 135 V CB -1.283 30.249 31.823 -0.485 0.000 0.930 135 V HN 0.621 nan 8.190 nan 0.000 0.492 136 Q N -0.727 118.896 119.800 -0.294 0.000 2.214 136 Q HA 0.269 4.606 4.340 -0.006 0.000 0.229 136 Q C 0.010 175.857 176.000 -0.254 0.000 0.835 136 Q CA -0.099 55.567 55.803 -0.228 0.000 0.953 136 Q CB 0.747 29.369 28.738 -0.193 0.000 1.131 136 Q HN 0.641 nan 8.270 nan 0.000 0.501 137 Q N 0.511 120.098 119.800 -0.355 0.000 2.306 137 Q HA 0.235 4.572 4.340 -0.006 0.000 0.265 137 Q C -1.981 173.910 176.000 -0.182 0.000 1.022 137 Q CA -2.156 53.436 55.803 -0.351 0.000 0.853 137 Q CB 1.311 29.586 28.738 -0.773 0.000 1.327 137 Q HN -0.070 nan 8.270 nan 0.000 0.449 138 P HA -0.109 nan 4.420 nan 0.000 0.223 138 P C 0.120 177.424 177.300 0.007 0.000 1.151 138 P CA 1.203 64.285 63.100 -0.029 0.000 0.787 138 P CB 0.440 32.140 31.700 -0.001 0.000 0.788 139 D N -1.512 118.915 120.400 0.046 0.000 2.720 139 D HA 0.132 4.769 4.640 -0.006 0.000 0.285 139 D C 1.496 177.952 176.300 0.259 0.000 1.359 139 D CA -0.478 53.612 54.000 0.149 0.000 0.818 139 D CB -0.869 40.048 40.800 0.195 0.000 1.108 139 D HN -0.009 nan 8.370 nan 0.000 0.474 140 G N 0.314 109.165 108.800 0.085 0.000 2.421 140 G HA2 0.121 4.078 3.960 -0.006 0.000 0.217 140 G HA3 0.121 4.078 3.960 -0.006 0.000 0.217 140 G C 0.663 175.708 174.900 0.242 0.000 1.143 140 G CA 0.411 45.549 45.100 0.063 0.000 0.784 140 G HN 0.305 nan 8.290 nan 0.000 0.541 141 L N -0.655 120.694 121.223 0.208 0.000 2.350 141 L HA 0.739 5.075 4.340 -0.006 0.000 0.260 141 L C -0.740 176.154 176.870 0.040 0.000 1.015 141 L CA -1.205 53.772 54.840 0.228 0.000 0.821 141 L CB 2.541 44.629 42.059 0.047 0.000 1.370 141 L HN -0.008 nan 8.230 nan 0.000 0.416 142 A N 0.726 123.529 122.820 -0.029 0.000 2.375 142 A HA 0.723 5.040 4.320 -0.006 0.000 0.291 142 A C -0.195 177.254 177.584 -0.225 0.000 1.160 142 A CA -0.385 51.436 52.037 -0.359 0.000 0.747 142 A CB 1.203 19.745 19.000 -0.764 0.000 1.170 142 A HN 0.749 nan 8.150 nan 0.000 0.458 143 G N 1.737 110.212 108.800 -0.542 0.000 2.319 143 G HA2 0.515 4.472 3.960 -0.006 0.000 0.308 143 G HA3 0.515 4.472 3.960 -0.006 0.000 0.308 143 G C -0.484 174.235 174.900 -0.302 0.000 1.117 143 G CA -0.359 44.346 45.100 -0.660 0.000 0.903 143 G HN 0.704 nan 8.290 nan 0.000 0.436 144 L N 3.734 124.946 121.223 -0.019 0.000 2.264 144 L HA 0.509 4.846 4.340 -0.006 0.000 0.287 144 L C 0.632 177.617 176.870 0.192 0.000 1.039 144 L CA -0.559 54.325 54.840 0.072 0.000 0.829 144 L CB 0.778 42.910 42.059 0.122 0.000 1.211 144 L HN 0.549 nan 8.230 nan 0.000 0.427 145 G N 6.248 115.192 108.800 0.240 0.000 2.322 145 G HA2 0.603 4.560 3.960 -0.006 0.000 0.309 145 G HA3 0.603 4.560 3.960 -0.006 0.000 0.309 145 G C -0.700 174.159 174.900 -0.068 0.000 1.121 145 G CA -0.376 44.859 45.100 0.224 0.000 0.886 145 G HN 0.580 nan 8.290 nan 0.000 0.447 146 I N 1.933 122.432 120.570 -0.118 0.000 2.478 146 I HA 0.311 4.478 4.170 -0.006 0.000 0.287 146 I C -0.873 175.141 176.117 -0.172 0.000 1.042 146 I CA -0.677 60.529 61.300 -0.157 0.000 1.067 146 I CB 1.983 39.962 38.000 -0.034 0.000 1.233 146 I HN 0.240 nan 8.210 nan 0.000 0.431 147 F N 6.010 125.922 119.950 -0.064 0.000 2.389 147 F HA 0.490 5.014 4.527 -0.006 0.000 0.337 147 F C -0.113 175.627 175.800 -0.100 0.000 1.112 147 F CA -0.538 57.343 58.000 -0.199 0.000 1.192 147 F CB 0.760 39.277 39.000 -0.806 0.000 1.185 147 F HN 0.161 nan 8.300 nan 0.000 0.552 148 L N 3.101 124.456 121.223 0.220 0.000 2.356 148 L HA 0.464 4.801 4.340 -0.006 0.000 0.277 148 L C -0.473 176.538 176.870 0.235 0.000 0.996 148 L CA -0.744 54.210 54.840 0.190 0.000 0.822 148 L CB 1.881 44.050 42.059 0.184 0.000 1.256 148 L HN 0.618 nan 8.230 nan 0.000 0.413 149 K N 1.982 122.502 120.400 0.199 0.000 2.328 149 K HA 0.824 5.141 4.320 -0.006 0.000 0.246 149 K C -1.218 175.434 176.600 0.086 0.000 0.955 149 K CA -0.921 55.485 56.287 0.199 0.000 0.817 149 K CB 2.057 34.711 32.500 0.256 0.000 1.208 149 K HN 0.167 nan 8.250 nan 0.000 0.432 150 V N 1.929 121.873 119.914 0.050 0.000 2.455 150 V HA 0.520 4.636 4.120 -0.006 0.000 0.273 150 V C 0.642 176.744 176.094 0.013 0.000 1.045 150 V CA 0.614 62.919 62.300 0.009 0.000 0.976 150 V CB 0.032 31.851 31.823 -0.007 0.000 0.993 150 V HN 1.091 nan 8.190 nan 0.000 0.475 151 G N 3.489 112.292 108.800 0.005 0.000 2.725 151 G HA2 0.266 4.223 3.960 -0.006 0.000 0.098 151 G HA3 0.266 4.223 3.960 -0.006 0.000 0.098 151 G C -0.444 174.456 174.900 0.001 0.000 1.188 151 G CA -0.243 44.861 45.100 0.007 0.000 1.237 151 G HN 0.552 nan 8.290 nan 0.000 0.596 152 S N 0.723 116.427 115.700 0.007 0.000 2.585 152 S HA 0.585 5.051 4.470 -0.006 0.000 0.273 152 S C 0.788 175.391 174.600 0.004 0.000 1.339 152 S CA 0.218 58.421 58.200 0.006 0.000 1.028 152 S CB 1.220 64.426 63.200 0.011 0.000 0.906 152 S HN 1.296 nan 8.310 nan 0.000 0.528 153 A N 1.831 124.653 122.820 0.002 0.000 2.507 153 A HA 0.348 4.664 4.320 -0.006 0.000 0.235 153 A C 0.240 177.836 177.584 0.019 0.000 1.070 153 A CA 0.064 52.103 52.037 0.003 0.000 0.768 153 A CB -0.029 18.974 19.000 0.006 0.000 1.011 153 A HN 0.601 nan 8.150 nan 0.000 0.502 154 K N 2.930 123.347 120.400 0.029 0.000 2.449 154 K HA 0.413 4.729 4.320 -0.006 0.000 0.257 154 K C -2.023 174.622 176.600 0.075 0.000 0.989 154 K CA -2.193 54.127 56.287 0.056 0.000 0.916 154 K CB 1.414 33.956 32.500 0.069 0.000 1.136 154 K HN 0.328 nan 8.250 nan 0.000 0.439 155 P HA -0.165 nan 4.420 nan 0.000 0.213 155 P C 1.105 178.476 177.300 0.119 0.000 1.170 155 P CA 1.556 64.702 63.100 0.077 0.000 0.902 155 P CB 0.015 31.748 31.700 0.056 0.000 0.789 156 G N -0.496 108.381 108.800 0.129 0.000 2.537 156 G HA2 -0.197 3.759 3.960 -0.006 0.000 0.220 156 G HA3 -0.197 3.759 3.960 -0.006 0.000 0.220 156 G C 1.308 176.420 174.900 0.354 0.000 1.111 156 G CA 0.376 45.583 45.100 0.178 0.000 0.748 156 G HN 0.287 nan 8.290 nan 0.000 0.564 157 L N -0.776 120.625 121.223 0.297 0.000 2.664 157 L HA 0.404 4.741 4.340 -0.006 0.000 0.233 157 L C 2.244 179.260 176.870 0.243 0.000 1.113 157 L CA 0.620 55.655 54.840 0.325 0.000 0.896 157 L CB 0.312 42.504 42.059 0.223 0.000 1.163 157 L HN 0.133 nan 8.230 nan 0.000 0.497 158 Q N 0.265 120.185 119.800 0.200 0.000 2.124 158 Q HA -0.184 4.153 4.340 -0.006 0.000 0.202 158 Q C 2.007 178.101 176.000 0.157 0.000 0.977 158 Q CA 1.837 57.723 55.803 0.138 0.000 0.850 158 Q CB 0.011 28.810 28.738 0.102 0.000 0.901 158 Q HN 0.455 nan 8.270 nan 0.000 0.429 159 K N -0.862 119.689 120.400 0.252 0.000 2.044 159 K HA -0.149 4.167 4.320 -0.006 0.000 0.210 159 K C 1.976 178.739 176.600 0.271 0.000 1.049 159 K CA 1.716 58.180 56.287 0.295 0.000 0.927 159 K CB -0.290 32.467 32.500 0.427 0.000 0.713 159 K HN 0.094 nan 8.250 nan 0.000 0.443 160 V N 1.033 121.069 119.914 0.203 0.000 2.295 160 V HA -0.221 3.896 4.120 -0.006 0.000 0.246 160 V C 2.340 178.320 176.094 -0.189 0.000 1.049 160 V CA 1.525 63.783 62.300 -0.069 0.000 1.024 160 V CB -0.482 31.351 31.823 0.016 0.000 0.648 160 V HN 0.084 nan 8.190 nan 0.000 0.447 161 V N 0.411 120.291 119.914 -0.057 0.000 2.332 161 V HA -0.276 3.841 4.120 -0.006 0.000 0.248 161 V C 2.286 178.313 176.094 -0.112 0.000 1.055 161 V CA 2.319 64.570 62.300 -0.082 0.000 1.038 161 V CB -0.702 31.127 31.823 0.009 0.000 0.651 161 V HN 0.567 nan 8.190 nan 0.000 0.450 162 D N -0.757 119.613 120.400 -0.050 0.000 2.219 162 D HA -0.098 4.539 4.640 -0.006 0.000 0.205 162 D C 1.878 178.135 176.300 -0.071 0.000 0.970 162 D CA 1.000 54.977 54.000 -0.039 0.000 0.851 162 D CB 0.052 40.863 40.800 0.018 0.000 0.943 162 D HN 0.366 nan 8.370 nan 0.000 0.488 163 V N 0.624 120.469 119.914 -0.115 0.000 3.506 163 V HA 0.012 4.129 4.120 -0.006 0.000 0.263 163 V C 2.073 178.008 176.094 -0.265 0.000 1.203 163 V CA 0.257 62.465 62.300 -0.153 0.000 1.133 163 V CB -0.103 31.634 31.823 -0.144 0.000 0.802 163 V HN 0.148 nan 8.190 nan 0.000 0.459 164 L N -0.398 120.618 121.223 -0.345 0.000 2.127 164 L HA -0.183 4.154 4.340 -0.006 0.000 0.211 164 L C 2.295 179.005 176.870 -0.268 0.000 1.089 164 L CA 1.743 56.329 54.840 -0.424 0.000 0.757 164 L CB -0.818 40.928 42.059 -0.522 0.000 0.899 164 L HN 0.345 nan 8.230 nan 0.000 0.434 165 D N 0.014 120.302 120.400 -0.188 0.000 2.133 165 D HA -0.168 4.469 4.640 -0.006 0.000 0.195 165 D C 2.311 178.543 176.300 -0.112 0.000 0.997 165 D CA 1.478 55.403 54.000 -0.125 0.000 0.840 165 D CB 0.075 40.822 40.800 -0.089 0.000 0.947 165 D HN 0.177 nan 8.370 nan 0.000 0.452 166 S N -0.250 115.376 115.700 -0.123 0.000 2.453 166 S HA -0.028 4.439 4.470 -0.006 0.000 0.231 166 S C 1.668 176.203 174.600 -0.108 0.000 1.005 166 S CA 0.292 58.431 58.200 -0.101 0.000 0.949 166 S CB 0.084 63.227 63.200 -0.094 0.000 0.774 166 S HN 0.468 nan 8.310 nan 0.000 0.510 167 I N -1.440 119.041 120.570 -0.149 0.000 3.654 167 I HA 0.455 4.622 4.170 -0.006 0.000 0.337 167 I C 1.092 177.136 176.117 -0.122 0.000 1.568 167 I CA -0.436 60.782 61.300 -0.136 0.000 1.115 167 I CB 0.251 38.142 38.000 -0.182 0.000 1.300 167 I HN -0.122 nan 8.210 nan 0.000 0.471 168 K N 1.828 122.165 120.400 -0.106 0.000 2.034 168 K HA -0.148 4.169 4.320 -0.006 0.000 0.214 168 K C 1.010 177.581 176.600 -0.049 0.000 1.051 168 K CA 2.293 58.530 56.287 -0.083 0.000 0.931 168 K CB -0.126 32.336 32.500 -0.064 0.000 0.715 168 K HN 0.733 nan 8.250 nan 0.000 0.446 169 T N -1.858 112.675 114.554 -0.035 0.000 2.948 169 T HA 0.224 4.571 4.350 -0.006 0.000 0.285 169 T C -0.525 174.171 174.700 -0.007 0.000 1.019 169 T CA -1.069 61.025 62.100 -0.010 0.000 1.013 169 T CB 1.521 70.385 68.868 -0.006 0.000 1.117 169 T HN 0.115 nan 8.240 nan 0.000 0.533 170 K N 0.341 120.748 120.400 0.011 0.000 2.402 170 K HA 0.315 4.631 4.320 -0.006 0.000 0.279 170 K C 1.288 177.883 176.600 -0.009 0.000 1.082 170 K CA 1.143 57.434 56.287 0.008 0.000 1.080 170 K CB -0.852 31.661 32.500 0.023 0.000 0.899 170 K HN 1.067 nan 8.250 nan 0.000 0.469 171 G N 3.473 112.261 108.800 -0.019 0.000 2.238 171 G HA2 -0.188 3.769 3.960 -0.006 0.000 0.217 171 G HA3 -0.188 3.769 3.960 -0.006 0.000 0.217 171 G C -0.391 174.491 174.900 -0.029 0.000 0.996 171 G CA -0.430 44.657 45.100 -0.023 0.000 0.632 171 G HN 0.533 nan 8.290 nan 0.000 0.503 172 K N 1.552 121.933 120.400 -0.033 0.000 2.237 172 K HA 0.609 4.926 4.320 -0.006 0.000 0.270 172 K C 0.401 176.969 176.600 -0.054 0.000 1.015 172 K CA 0.661 56.922 56.287 -0.043 0.000 0.949 172 K CB 1.516 33.986 32.500 -0.050 0.000 0.976 172 K HN 0.856 nan 8.250 nan 0.000 0.472 173 S N -0.777 114.891 115.700 -0.055 0.000 2.607 173 S HA 0.856 5.323 4.470 -0.006 0.000 0.273 173 S C -1.335 173.230 174.600 -0.058 0.000 1.148 173 S CA -1.032 57.131 58.200 -0.062 0.000 0.833 173 S CB 2.170 65.341 63.200 -0.048 0.000 1.130 173 S HN 0.697 nan 8.310 nan 0.000 0.470 174 A N 0.843 123.628 122.820 -0.058 0.000 2.566 174 A HA 0.656 4.973 4.320 -0.006 0.000 0.297 174 A C -1.538 176.058 177.584 0.020 0.000 1.059 174 A CA -0.818 51.202 52.037 -0.028 0.000 0.691 174 A CB 0.832 19.804 19.000 -0.046 0.000 1.282 174 A HN 0.748 nan 8.150 nan 0.000 0.401 175 D N 0.386 120.807 120.400 0.036 0.000 2.525 175 D HA 0.283 4.920 4.640 -0.006 0.000 0.235 175 D C -0.804 175.593 176.300 0.162 0.000 1.137 175 D CA 1.567 55.600 54.000 0.054 0.000 0.868 175 D CB 0.252 41.066 40.800 0.024 0.000 1.180 175 D HN 0.406 nan 8.370 nan 0.000 0.465 176 F N 1.402 121.297 119.950 -0.091 0.000 2.883 176 F HA 0.071 4.602 4.527 0.006 0.000 0.383 176 F C -0.322 175.419 175.800 -0.098 0.000 1.342 176 F CA -0.462 57.478 58.000 -0.099 0.000 1.150 176 F CB 0.246 39.156 39.000 -0.149 0.000 2.189 176 F HN 0.144 nan 8.300 nan 0.000 0.593 177 T N -1.627 112.788 114.554 -0.233 0.000 2.902 177 T HA 0.396 4.743 4.350 -0.006 0.000 0.280 177 T C 0.391 174.951 174.700 -0.235 0.000 0.992 177 T CA -0.194 61.785 62.100 -0.202 0.000 1.015 177 T CB 1.352 70.159 68.868 -0.102 0.000 1.044 177 T HN 0.450 nan 8.240 nan 0.000 0.520 178 N N -1.261 117.352 118.700 -0.145 0.000 2.776 178 N HA -0.179 4.558 4.740 -0.006 0.000 0.249 178 N C -1.195 174.265 175.510 -0.083 0.000 1.111 178 N CA 0.414 53.408 53.050 -0.094 0.000 0.711 178 N CB -1.753 36.687 38.487 -0.079 0.000 1.065 178 N HN 0.640 nan 8.380 nan 0.000 0.556 179 F N 1.492 121.299 119.950 -0.238 0.000 2.388 179 F HA 0.367 4.896 4.527 0.003 0.000 0.358 179 F C -0.097 175.756 175.800 0.089 0.000 1.122 179 F CA -1.213 56.695 58.000 -0.152 0.000 1.056 179 F CB 0.817 39.655 39.000 -0.270 0.000 1.155 179 F HN -0.059 nan 8.300 nan 0.000 0.461 180 D N 8.612 128.615 120.400 -0.662 0.000 2.347 180 D HA 0.281 4.917 4.640 -0.006 0.000 0.235 180 D C -1.918 174.054 176.300 -0.547 0.000 1.149 180 D CA -2.382 51.378 54.000 -0.400 0.000 0.850 180 D CB 1.880 42.542 40.800 -0.230 0.000 1.061 180 D HN 0.291 nan 8.370 nan 0.000 0.487 181 P HA -0.002 nan 4.420 nan 0.000 0.226 181 P C 1.031 178.357 177.300 0.043 0.000 1.153 181 P CA 0.550 63.653 63.100 0.006 0.000 0.777 181 P CB 0.273 31.946 31.700 -0.045 0.000 0.794 182 R N -0.598 119.943 120.500 0.069 0.000 2.293 182 R HA 0.003 4.340 4.340 -0.006 0.000 0.219 182 R C 2.194 178.509 176.300 0.025 0.000 1.091 182 R CA 1.135 57.288 56.100 0.090 0.000 1.004 182 R CB -0.923 29.416 30.300 0.064 0.000 0.865 182 R HN 0.244 nan 8.270 nan 0.000 0.469 183 G N -0.040 108.744 108.800 -0.027 0.000 2.813 183 G HA2 -0.046 3.910 3.960 -0.006 0.000 0.209 183 G HA3 -0.046 3.910 3.960 -0.006 0.000 0.209 183 G C 1.085 176.021 174.900 0.059 0.000 1.150 183 G CA -0.006 45.091 45.100 -0.006 0.000 0.785 183 G HN 0.172 nan 8.290 nan 0.000 0.535 184 L N 0.235 121.500 121.223 0.069 0.000 2.728 184 L HA 0.426 4.763 4.340 -0.006 0.000 0.238 184 L C 0.199 177.107 176.870 0.062 0.000 1.143 184 L CA -0.162 54.732 54.840 0.090 0.000 0.937 184 L CB 0.155 42.246 42.059 0.054 0.000 1.225 184 L HN 0.029 nan 8.230 nan 0.000 0.507 185 L N 1.241 122.496 121.223 0.053 0.000 2.357 185 L HA 0.439 4.776 4.340 -0.006 0.000 0.273 185 L C -1.932 174.953 176.870 0.025 0.000 1.080 185 L CA -1.848 53.014 54.840 0.037 0.000 0.803 185 L CB 0.826 42.903 42.059 0.031 0.000 1.174 185 L HN -0.143 nan 8.230 nan 0.000 0.443 186 P HA 0.091 nan 4.420 nan 0.000 0.279 186 P C 0.171 177.466 177.300 -0.008 0.000 1.282 186 P CA -0.501 62.602 63.100 0.006 0.000 0.788 186 P CB 0.866 32.568 31.700 0.003 0.000 1.139 187 E N -0.397 119.795 120.200 -0.014 0.000 2.046 187 E HA -0.059 4.287 4.350 -0.006 0.000 0.190 187 E C 0.377 176.955 176.600 -0.036 0.000 0.982 187 E CA 0.629 57.015 56.400 -0.023 0.000 0.800 187 E CB -0.017 29.670 29.700 -0.021 0.000 0.756 187 E HN 0.346 nan 8.360 nan 0.000 0.449 188 S N -0.560 115.110 115.700 -0.050 0.000 2.578 188 S HA 0.332 4.799 4.470 -0.006 0.000 0.283 188 S C 0.351 174.913 174.600 -0.063 0.000 1.195 188 S CA -0.704 57.453 58.200 -0.071 0.000 1.050 188 S CB 1.082 64.214 63.200 -0.114 0.000 1.012 188 S HN 0.307 nan 8.310 nan 0.000 0.511 189 L N 2.569 123.764 121.223 -0.048 0.000 2.818 189 L HA 0.331 4.668 4.340 -0.006 0.000 0.243 189 L C -0.266 176.647 176.870 0.071 0.000 1.185 189 L CA -0.277 54.562 54.840 -0.002 0.000 0.988 189 L CB 0.021 42.075 42.059 -0.007 0.000 1.292 189 L HN 0.508 nan 8.230 nan 0.000 0.519 190 D N 1.383 121.743 120.400 -0.067 0.000 2.424 190 D HA 0.229 4.865 4.640 -0.006 0.000 0.244 190 D C -0.432 175.817 176.300 -0.085 0.000 1.134 190 D CA 0.651 54.560 54.000 -0.152 0.000 0.881 190 D CB 0.838 41.311 40.800 -0.544 0.000 1.191 190 D HN 0.109 nan 8.370 nan 0.000 0.445 191 Y N -0.995 119.280 120.300 -0.041 0.000 2.644 191 Y HA 0.660 5.206 4.550 -0.005 0.000 0.338 191 Y C -1.367 174.507 175.900 -0.043 0.000 1.119 191 Y CA -1.488 56.576 58.100 -0.059 0.000 1.060 191 Y CB 1.135 39.599 38.460 0.007 0.000 1.294 191 Y HN 0.225 nan 8.280 nan 0.000 0.472 192 W N 0.693 122.195 121.300 0.338 0.000 2.666 192 W HA 0.629 5.285 4.660 -0.007 0.000 0.334 192 W C -0.887 175.845 176.519 0.355 0.000 1.051 192 W CA -0.778 56.697 57.345 0.217 0.000 1.224 192 W CB 2.345 31.913 29.460 0.181 0.000 1.405 192 W HN 0.695 nan 8.180 nan 0.000 0.513 193 T N 2.709 117.581 114.554 0.530 0.000 2.933 193 T HA 0.640 4.987 4.350 -0.006 0.000 0.305 193 T C -1.718 173.254 174.700 0.453 0.000 1.092 193 T CA -0.202 62.172 62.100 0.458 0.000 1.008 193 T CB 1.419 70.524 68.868 0.394 0.000 1.102 193 T HN 0.326 nan 8.240 nan 0.000 0.469 194 Y N 1.806 122.245 120.300 0.232 0.000 2.677 194 Y HA 0.737 5.284 4.550 -0.006 0.000 0.334 194 Y C -3.360 172.678 175.900 0.229 0.000 1.196 194 Y CA -2.685 55.531 58.100 0.192 0.000 1.059 194 Y CB 0.452 39.011 38.460 0.164 0.000 1.315 194 Y HN 0.378 nan 8.280 nan 0.000 0.455 195 P HA 0.490 nan 4.420 nan 0.000 0.287 195 P C -0.311 176.981 177.300 -0.014 0.000 1.307 195 P CA 0.407 63.493 63.100 -0.024 0.000 0.777 195 P CB 1.381 33.135 31.700 0.090 0.000 0.883 196 G N 1.714 110.495 108.800 -0.031 0.000 3.183 196 G HA2 0.715 4.672 3.960 -0.006 0.000 0.247 196 G HA3 0.715 4.672 3.960 -0.006 0.000 0.247 196 G C -0.933 174.092 174.900 0.210 0.000 1.211 196 G CA -0.529 44.692 45.100 0.202 0.000 0.835 196 G HN 0.540 nan 8.290 nan 0.000 0.604 197 S N -1.654 114.253 115.700 0.346 0.000 2.720 197 S HA 0.706 5.173 4.470 -0.006 0.000 0.287 197 S C -0.667 174.157 174.600 0.373 0.000 1.168 197 S CA -0.784 57.565 58.200 0.247 0.000 0.832 197 S CB 1.052 64.348 63.200 0.160 0.000 1.166 197 S HN 0.560 nan 8.310 nan 0.000 0.493 198 L N 1.437 122.772 121.223 0.187 0.000 2.439 198 L HA 0.325 4.662 4.340 -0.006 0.000 0.269 198 L C 1.807 178.797 176.870 0.201 0.000 1.179 198 L CA 0.029 54.989 54.840 0.200 0.000 0.828 198 L CB 0.996 43.102 42.059 0.079 0.000 1.106 198 L HN 1.110 nan 8.230 nan 0.000 0.467 199 T N -3.041 111.671 114.554 0.263 0.000 3.107 199 T HA 0.069 4.415 4.350 -0.006 0.000 0.249 199 T C 0.507 175.312 174.700 0.176 0.000 1.096 199 T CA 0.188 62.420 62.100 0.221 0.000 1.012 199 T CB -0.306 68.687 68.868 0.208 0.000 0.977 199 T HN 0.745 nan 8.240 nan 0.000 0.527 200 T N -1.241 113.278 114.554 -0.059 0.000 2.901 200 T HA 0.654 5.000 4.350 -0.006 0.000 0.293 200 T C -3.333 170.813 174.700 -0.924 0.000 1.084 200 T CA -2.357 59.400 62.100 -0.572 0.000 1.008 200 T CB 1.493 70.016 68.868 -0.576 0.000 1.170 200 T HN -0.215 nan 8.240 nan 0.000 0.509 201 P HA 0.093 nan 4.420 nan 0.000 0.266 201 P C -1.763 174.870 177.300 -1.112 0.000 1.186 201 P CA -0.817 61.140 63.100 -1.904 0.000 0.767 201 P CB -0.120 29.736 31.700 -3.072 0.000 0.820 202 P HA -0.036 nan 4.420 nan 0.000 0.236 202 P C 0.308 177.372 177.300 -0.392 0.000 1.172 202 P CA 0.496 63.237 63.100 -0.599 0.000 0.759 202 P CB -0.302 31.320 31.700 -0.130 0.000 0.843 203 L N -3.107 117.879 121.223 -0.396 0.000 3.839 203 L HA -0.212 4.124 4.340 -0.006 0.000 0.416 203 L C 0.245 177.074 176.870 -0.067 0.000 1.195 203 L CA -0.028 54.704 54.840 -0.181 0.000 0.946 203 L CB -2.243 39.723 42.059 -0.155 0.000 1.891 203 L HN 0.089 nan 8.230 nan 0.000 0.963 204 L N 0.691 121.871 121.223 -0.072 0.000 2.615 204 L HA -0.088 4.249 4.340 -0.006 0.000 0.284 204 L C 1.310 178.171 176.870 -0.015 0.000 1.237 204 L CA 0.619 55.431 54.840 -0.046 0.000 0.905 204 L CB 0.006 42.017 42.059 -0.080 0.000 1.149 204 L HN 0.231 nan 8.230 nan 0.000 0.499 205 E N 2.392 122.589 120.200 -0.004 0.000 2.261 205 E HA 0.074 4.421 4.350 -0.006 0.000 0.308 205 E C 0.218 176.813 176.600 -0.009 0.000 1.400 205 E CA -0.328 56.084 56.400 0.020 0.000 1.542 205 E CB 0.133 29.855 29.700 0.035 0.000 1.369 205 E HN 0.675 nan 8.360 nan 0.000 0.493 206 C N 0.293 119.573 119.300 -0.034 0.000 3.019 206 C HA 0.143 4.600 4.460 -0.006 0.000 0.295 206 C C 0.887 175.836 174.990 -0.069 0.000 1.256 206 C CA -0.393 58.585 59.018 -0.067 0.000 1.706 206 C CB 0.100 27.767 27.740 -0.121 0.000 2.153 206 C HN 0.235 nan 8.230 nan 0.000 0.618 207 V N 1.227 121.085 119.914 -0.093 0.000 2.539 207 V HA 0.360 4.477 4.120 -0.006 0.000 0.292 207 V C 0.167 176.120 176.094 -0.234 0.000 1.045 207 V CA 0.241 62.411 62.300 -0.217 0.000 0.945 207 V CB 1.414 32.989 31.823 -0.415 0.000 0.993 207 V HN 0.228 nan 8.190 nan 0.000 0.464 208 T N 3.976 118.345 114.554 -0.307 0.000 2.801 208 T HA 0.351 4.697 4.350 -0.006 0.000 0.306 208 T C -0.690 173.789 174.700 -0.370 0.000 1.020 208 T CA -0.073 61.872 62.100 -0.257 0.000 0.948 208 T CB 0.084 68.828 68.868 -0.207 0.000 0.962 208 T HN 0.576 nan 8.240 nan 0.000 0.465 209 W N 4.045 125.155 121.300 -0.317 0.000 2.315 209 W HA 0.608 5.262 4.660 -0.010 0.000 0.316 209 W C 0.051 176.513 176.519 -0.094 0.000 1.211 209 W CA -0.773 56.429 57.345 -0.237 0.000 1.201 209 W CB 0.668 29.925 29.460 -0.339 0.000 1.184 209 W HN 0.424 nan 8.180 nan 0.000 0.544 210 I N 4.779 125.471 120.570 0.203 0.000 2.542 210 I HA 0.167 4.334 4.170 -0.006 0.000 0.278 210 I C -0.893 175.339 176.117 0.190 0.000 1.069 210 I CA -0.893 60.485 61.300 0.130 0.000 1.100 210 I CB 0.732 38.632 38.000 -0.167 0.000 1.204 210 I HN -0.063 nan 8.210 nan 0.000 0.470 211 V N 5.797 125.883 119.914 0.286 0.000 2.370 211 V HA 0.369 4.486 4.120 -0.006 0.000 0.279 211 V C 0.278 176.551 176.094 0.298 0.000 1.029 211 V CA -0.751 61.672 62.300 0.204 0.000 0.870 211 V CB 1.474 33.354 31.823 0.094 0.000 0.984 211 V HN 0.380 nan 8.190 nan 0.000 0.451 212 L N 4.161 125.454 121.223 0.118 0.000 2.397 212 L HA 0.331 4.668 4.340 -0.006 0.000 0.271 212 L C 1.491 178.439 176.870 0.130 0.000 1.148 212 L CA 0.346 55.230 54.840 0.073 0.000 0.825 212 L CB 0.313 42.380 42.059 0.014 0.000 1.117 212 L HN 0.756 nan 8.230 nan 0.000 0.456 213 K N 2.062 122.378 120.400 -0.140 0.000 2.002 213 K HA -0.135 4.182 4.320 -0.006 0.000 0.209 213 K C 0.542 177.179 176.600 0.062 0.000 1.048 213 K CA 1.145 57.294 56.287 -0.229 0.000 0.930 213 K CB 0.198 32.260 32.500 -0.730 0.000 0.714 213 K HN 0.670 nan 8.250 nan 0.000 0.438 214 E N 1.886 122.066 120.200 -0.033 0.000 2.223 214 E HA 0.139 4.486 4.350 -0.006 0.000 0.282 214 E C -2.427 174.205 176.600 0.054 0.000 1.046 214 E CA -2.549 53.856 56.400 0.008 0.000 0.857 214 E CB 1.039 30.709 29.700 -0.051 0.000 1.055 214 E HN 0.098 nan 8.360 nan 0.000 0.409 215 P HA 0.203 nan 4.420 nan 0.000 0.278 215 P C -0.462 176.876 177.300 0.064 0.000 1.258 215 P CA -0.341 62.794 63.100 0.058 0.000 0.811 215 P CB 0.619 32.319 31.700 -0.000 0.000 1.063 216 I N -1.937 118.678 120.570 0.074 0.000 2.577 216 I HA 0.674 4.840 4.170 -0.006 0.000 0.305 216 I C -0.088 176.077 176.117 0.080 0.000 0.986 216 I CA -0.892 60.452 61.300 0.072 0.000 1.189 216 I CB 1.905 39.954 38.000 0.081 0.000 1.355 216 I HN 0.261 nan 8.210 nan 0.000 0.476 217 S N 4.213 119.951 115.700 0.063 0.000 2.549 217 S HA 0.853 5.320 4.470 -0.006 0.000 0.297 217 S C -0.322 174.297 174.600 0.032 0.000 1.115 217 S CA -0.501 57.731 58.200 0.052 0.000 1.059 217 S CB 1.746 64.971 63.200 0.043 0.000 1.046 217 S HN 1.043 nan 8.310 nan 0.000 0.506 218 V N -0.673 119.245 119.914 0.006 0.000 3.078 218 V HA 0.887 5.004 4.120 -0.006 0.000 0.311 218 V C 0.017 176.083 176.094 -0.048 0.000 1.138 218 V CA -0.718 61.562 62.300 -0.033 0.000 1.007 218 V CB 1.229 32.999 31.823 -0.089 0.000 1.045 218 V HN 1.216 nan 8.190 nan 0.000 0.432 219 S N 0.820 116.484 115.700 -0.059 0.000 2.632 219 S HA 0.328 4.794 4.470 -0.006 0.000 0.267 219 S C 1.427 175.976 174.600 -0.085 0.000 1.276 219 S CA 0.397 58.564 58.200 -0.055 0.000 0.998 219 S CB 1.293 64.470 63.200 -0.039 0.000 0.953 219 S HN 1.696 nan 8.310 nan 0.000 0.547 220 S N 0.967 116.630 115.700 -0.062 0.000 2.383 220 S HA -0.164 4.303 4.470 -0.006 0.000 0.229 220 S C 1.763 176.312 174.600 -0.084 0.000 1.030 220 S CA 1.537 59.697 58.200 -0.067 0.000 1.002 220 S CB -0.822 62.355 63.200 -0.040 0.000 0.829 220 S HN 0.841 nan 8.310 nan 0.000 0.467 221 E N 0.694 120.852 120.200 -0.071 0.000 2.358 221 E HA -0.086 4.261 4.350 -0.006 0.000 0.195 221 E C 1.889 178.431 176.600 -0.097 0.000 1.010 221 E CA 0.542 56.901 56.400 -0.070 0.000 0.856 221 E CB -0.491 29.182 29.700 -0.045 0.000 0.795 221 E HN 0.681 nan 8.360 nan 0.000 0.504 222 Q N 0.582 120.304 119.800 -0.131 0.000 2.061 222 Q HA 0.015 4.351 4.340 -0.006 0.000 0.195 222 Q C 2.346 178.131 176.000 -0.359 0.000 0.967 222 Q CA 1.054 56.751 55.803 -0.178 0.000 0.829 222 Q CB 0.040 28.681 28.738 -0.161 0.000 0.900 222 Q HN 0.161 nan 8.270 nan 0.000 0.450 223 V N 1.080 120.730 119.914 -0.441 0.000 2.626 223 V HA -0.197 3.920 4.120 -0.006 0.000 0.252 223 V C 1.982 177.848 176.094 -0.381 0.000 1.067 223 V CA 1.147 63.052 62.300 -0.658 0.000 1.081 223 V CB -0.237 31.314 31.823 -0.454 0.000 0.686 223 V HN 0.318 nan 8.190 nan 0.000 0.468 224 L N -0.376 120.724 121.223 -0.204 0.000 2.046 224 L HA -0.215 4.121 4.340 -0.006 0.000 0.208 224 L C 2.566 179.387 176.870 -0.081 0.000 1.077 224 L CA 2.005 56.782 54.840 -0.105 0.000 0.747 224 L CB -0.449 41.568 42.059 -0.070 0.000 0.896 224 L HN 0.261 nan 8.230 nan 0.000 0.432 225 K N -1.033 119.318 120.400 -0.082 0.000 2.283 225 K HA -0.138 4.179 4.320 -0.006 0.000 0.202 225 K C 1.927 178.492 176.600 -0.057 0.000 1.048 225 K CA 0.974 57.226 56.287 -0.059 0.000 0.948 225 K CB -0.133 32.329 32.500 -0.064 0.000 0.742 225 K HN 0.057 nan 8.250 nan 0.000 0.458 226 F N 1.437 121.116 119.950 -0.453 0.000 2.069 226 F HA -0.149 4.383 4.527 0.008 0.000 0.298 226 F C 2.062 177.618 175.800 -0.407 0.000 1.113 226 F CA 1.292 58.819 58.000 -0.789 0.000 1.214 226 F CB -0.645 37.451 39.000 -1.508 0.000 0.978 226 F HN -0.086 nan 8.300 nan 0.000 0.474 227 R N 0.032 120.529 120.500 -0.006 0.000 2.293 227 R HA -0.111 4.225 4.340 -0.006 0.000 0.219 227 R C 1.705 178.065 176.300 0.101 0.000 1.091 227 R CA 0.729 56.936 56.100 0.177 0.000 1.004 227 R CB -0.248 30.136 30.300 0.139 0.000 0.865 227 R HN 0.271 nan 8.270 nan 0.000 0.469 228 K N -0.116 120.299 120.400 0.025 0.000 2.444 228 K HA 0.048 4.365 4.320 -0.006 0.000 0.193 228 K C -0.148 176.441 176.600 -0.018 0.000 1.024 228 K CA -0.039 56.245 56.287 -0.005 0.000 1.077 228 K CB 0.300 32.779 32.500 -0.034 0.000 0.833 228 K HN -0.061 nan 8.250 nan 0.000 0.517 229 L N 1.234 122.459 121.223 0.002 0.000 2.453 229 L HA 0.099 4.435 4.340 -0.006 0.000 0.261 229 L C -0.030 176.823 176.870 -0.028 0.000 1.179 229 L CA 0.369 55.205 54.840 -0.006 0.000 0.813 229 L CB 0.648 42.741 42.059 0.057 0.000 1.110 229 L HN 0.060 nan 8.230 nan 0.000 0.466 230 N N 0.800 119.483 118.700 -0.028 0.000 2.361 230 N HA 0.283 5.019 4.740 -0.006 0.000 0.302 230 N C 0.027 175.557 175.510 0.033 0.000 1.074 230 N CA -0.638 52.398 53.050 -0.023 0.000 0.850 230 N CB 1.428 39.922 38.487 0.012 0.000 1.228 230 N HN 0.341 nan 8.380 nan 0.000 0.491 231 F N 0.551 120.536 119.950 0.059 0.000 2.149 231 F HA -0.032 4.469 4.527 -0.044 0.000 0.294 231 F C 1.707 177.510 175.800 0.005 0.000 1.095 231 F CA 0.238 58.261 58.000 0.038 0.000 1.276 231 F CB -0.402 38.626 39.000 0.047 0.000 1.023 231 F HN 0.498 nan 8.300 nan 0.000 0.480 232 N N 1.025 119.847 118.700 0.202 0.000 2.340 232 N HA 0.089 4.826 4.740 -0.006 0.000 0.236 232 N C 0.359 175.904 175.510 0.059 0.000 1.296 232 N CA 0.475 53.585 53.050 0.100 0.000 0.896 232 N CB 0.533 39.067 38.487 0.079 0.000 1.127 232 N HN 0.135 nan 8.380 nan 0.000 0.442 233 G N -0.663 108.156 108.800 0.032 0.000 2.400 233 G HA2 0.124 4.081 3.960 -0.006 0.000 0.301 233 G HA3 0.124 4.081 3.960 -0.006 0.000 0.301 233 G C -0.358 174.548 174.900 0.011 0.000 1.154 233 G CA -0.613 44.495 45.100 0.014 0.000 0.852 233 G HN 0.750 nan 8.290 nan 0.000 0.511 234 E N 0.223 120.425 120.200 0.003 0.000 2.694 234 E HA 0.225 4.572 4.350 -0.006 0.000 0.250 234 E C 1.333 177.933 176.600 0.000 0.000 0.963 234 E CA 1.165 57.564 56.400 -0.001 0.000 0.949 234 E CB -0.166 29.530 29.700 -0.007 0.000 0.911 234 E HN 1.110 nan 8.360 nan 0.000 0.500 235 G N 3.597 112.398 108.800 0.002 0.000 2.157 235 G HA2 -0.252 3.705 3.960 -0.006 0.000 0.239 235 G HA3 -0.252 3.705 3.960 -0.006 0.000 0.239 235 G C -0.183 174.720 174.900 0.005 0.000 0.982 235 G CA 0.310 45.412 45.100 0.002 0.000 0.650 235 G HN 0.590 nan 8.290 nan 0.000 0.527 236 E N 0.356 120.562 120.200 0.010 0.000 2.264 236 E HA 0.538 4.884 4.350 -0.006 0.000 0.260 236 E C -2.645 173.967 176.600 0.020 0.000 0.961 236 E CA -2.354 54.054 56.400 0.013 0.000 0.834 236 E CB 1.191 30.900 29.700 0.015 0.000 1.230 236 E HN 0.082 nan 8.360 nan 0.000 0.412 237 P HA -0.048 nan 4.420 nan 0.000 0.264 237 P C -0.880 176.445 177.300 0.042 0.000 1.193 237 P CA 0.235 63.352 63.100 0.028 0.000 0.763 237 P CB 0.335 32.050 31.700 0.026 0.000 0.810 238 E N 2.637 122.862 120.200 0.041 0.000 2.166 238 E HA 0.015 4.362 4.350 -0.006 0.000 0.279 238 E C -0.415 176.227 176.600 0.071 0.000 1.095 238 E CA -0.244 56.186 56.400 0.050 0.000 0.888 238 E CB 0.222 29.942 29.700 0.034 0.000 1.041 238 E HN 0.356 nan 8.360 nan 0.000 0.414 239 E N 6.423 126.686 120.200 0.104 0.000 2.101 239 E HA 0.163 4.510 4.350 -0.006 0.000 0.260 239 E C -0.541 176.128 176.600 0.115 0.000 0.897 239 E CA -0.596 55.903 56.400 0.164 0.000 0.744 239 E CB 0.611 30.473 29.700 0.269 0.000 1.140 239 E HN 0.595 nan 8.360 nan 0.000 0.419 240 L N 4.228 125.476 121.223 0.041 0.000 2.485 240 L HA 0.109 4.446 4.340 -0.006 0.000 0.275 240 L C 0.871 177.514 176.870 -0.378 0.000 1.207 240 L CA 0.319 55.112 54.840 -0.079 0.000 0.855 240 L CB 0.353 42.413 42.059 0.001 0.000 1.114 240 L HN 0.600 nan 8.230 nan 0.000 0.485 241 M N 5.827 125.102 119.600 -0.542 0.000 2.383 241 M HA 0.374 4.850 4.480 -0.006 0.000 0.337 241 M C -0.789 175.315 176.300 -0.327 0.000 1.422 241 M CA -0.330 54.321 55.300 -1.083 0.000 1.333 241 M CB -0.013 32.278 32.600 -0.516 0.000 1.488 241 M HN 0.476 nan 8.290 nan 0.000 0.454 242 V N 1.137 120.849 119.914 -0.336 0.000 3.147 242 V HA 0.533 4.650 4.120 -0.006 0.000 0.306 242 V C -0.515 175.581 176.094 0.003 0.000 1.209 242 V CA -0.958 61.338 62.300 -0.007 0.000 1.023 242 V CB 1.959 33.882 31.823 0.166 0.000 1.059 242 V HN 0.769 nan 8.190 nan 0.000 0.435 243 D N 2.425 122.868 120.400 0.072 0.000 2.697 243 D HA -0.157 4.480 4.640 -0.006 0.000 0.238 243 D C 0.227 176.268 176.300 -0.431 0.000 1.152 243 D CA 1.365 55.392 54.000 0.044 0.000 0.666 243 D CB -0.805 40.008 40.800 0.021 0.000 1.037 243 D HN 1.068 nan 8.370 nan 0.000 0.423 244 N N 0.356 118.794 118.700 -0.437 0.000 2.802 244 N HA 0.066 4.802 4.740 -0.006 0.000 0.288 244 N C 0.084 175.306 175.510 -0.479 0.000 1.268 244 N CA -0.540 51.919 53.050 -0.985 0.000 1.035 244 N CB -0.379 37.719 38.487 -0.647 0.000 1.353 244 N HN 0.476 nan 8.380 nan 0.000 0.522 245 W N -0.575 120.576 121.300 -0.250 0.000 2.820 245 W HA 0.593 5.250 4.660 -0.005 0.000 0.350 245 W C -0.680 175.976 176.519 0.228 0.000 1.116 245 W CA -1.060 56.330 57.345 0.075 0.000 1.146 245 W CB 0.912 30.412 29.460 0.068 0.000 1.433 245 W HN -0.153 nan 8.180 nan 0.000 0.561 246 R N 2.674 123.450 120.500 0.460 0.000 2.562 246 R HA 0.430 4.767 4.340 -0.006 0.000 0.298 246 R C -2.428 174.053 176.300 0.302 0.000 0.961 246 R CA -1.874 54.391 56.100 0.275 0.000 0.881 246 R CB 2.058 32.512 30.300 0.258 0.000 1.159 246 R HN 0.112 nan 8.270 nan 0.000 0.450 247 P HA 0.022 nan 4.420 nan 0.000 0.268 247 P C -0.703 176.641 177.300 0.073 0.000 1.205 247 P CA -0.080 63.136 63.100 0.193 0.000 0.771 247 P CB 0.600 32.356 31.700 0.093 0.000 0.858 248 A N 3.474 126.320 122.820 0.044 0.000 2.520 248 A HA 0.133 4.450 4.320 -0.006 0.000 0.235 248 A C 0.488 178.051 177.584 -0.036 0.000 1.065 248 A CA 0.254 52.271 52.037 -0.033 0.000 0.764 248 A CB -0.256 18.714 19.000 -0.049 0.000 1.002 248 A HN 0.508 nan 8.150 nan 0.000 0.502 249 Q N 0.163 119.931 119.800 -0.053 0.000 2.333 249 Q HA 0.522 4.858 4.340 -0.006 0.000 0.266 249 Q C -2.616 173.358 176.000 -0.042 0.000 1.053 249 Q CA -2.077 53.705 55.803 -0.035 0.000 0.890 249 Q CB -0.017 28.714 28.738 -0.012 0.000 1.337 249 Q HN 0.487 nan 8.270 nan 0.000 0.474 250 P HA 0.037 nan 4.420 nan 0.000 0.271 250 P C 0.518 177.804 177.300 -0.023 0.000 1.220 250 P CA -0.218 62.866 63.100 -0.027 0.000 0.768 250 P CB 0.512 32.201 31.700 -0.018 0.000 0.848 251 L N 3.964 125.162 121.223 -0.042 0.000 1.994 251 L HA -0.090 4.246 4.340 -0.006 0.000 0.208 251 L C 0.492 177.364 176.870 0.004 0.000 1.071 251 L CA 1.617 56.432 54.840 -0.042 0.000 0.745 251 L CB -1.014 40.999 42.059 -0.076 0.000 0.892 251 L HN 0.430 nan 8.230 nan 0.000 0.431 252 K N 0.963 121.362 120.400 -0.001 0.000 3.585 252 K HA -0.292 4.025 4.320 -0.006 0.000 0.275 252 K C 0.694 177.307 176.600 0.021 0.000 1.026 252 K CA 0.607 56.901 56.287 0.012 0.000 0.800 252 K CB -1.802 30.712 32.500 0.022 0.000 1.401 252 K HN 0.878 nan 8.250 nan 0.000 0.453 253 N N -2.300 116.409 118.700 0.015 0.000 2.366 253 N HA -0.301 4.436 4.740 -0.006 0.000 0.211 253 N C -0.130 175.399 175.510 0.031 0.000 1.174 253 N CA 1.316 54.378 53.050 0.020 0.000 2.731 253 N CB -0.932 37.569 38.487 0.024 0.000 0.831 253 N HN 0.426 nan 8.380 nan 0.000 0.452 254 R N 1.997 122.525 120.500 0.047 0.000 2.829 254 R HA 0.006 4.343 4.340 -0.006 0.000 0.267 254 R C 0.235 176.567 176.300 0.053 0.000 0.985 254 R CA 1.063 57.207 56.100 0.074 0.000 1.128 254 R CB 0.091 30.464 30.300 0.122 0.000 1.010 254 R HN 0.493 nan 8.270 nan 0.000 0.449 255 Q N 1.374 121.219 119.800 0.076 0.000 2.397 255 Q HA 0.408 4.745 4.340 -0.006 0.000 0.275 255 Q C -1.339 174.717 176.000 0.093 0.000 1.090 255 Q CA -0.690 55.146 55.803 0.056 0.000 0.809 255 Q CB 1.659 30.427 28.738 0.049 0.000 1.362 255 Q HN 0.498 nan 8.270 nan 0.000 0.431 256 I N 3.120 123.724 120.570 0.058 0.000 2.354 256 I HA 0.386 4.553 4.170 -0.006 0.000 0.292 256 I C -0.429 175.754 176.117 0.111 0.000 0.989 256 I CA -0.660 60.701 61.300 0.101 0.000 1.188 256 I CB 1.549 39.546 38.000 -0.005 0.000 1.342 256 I HN 0.379 nan 8.210 nan 0.000 0.457 257 K N 4.754 125.246 120.400 0.152 0.000 2.123 257 K HA 0.815 5.131 4.320 -0.006 0.000 0.259 257 K C -0.620 176.031 176.600 0.084 0.000 0.960 257 K CA -0.652 55.679 56.287 0.074 0.000 0.872 257 K CB 2.160 34.677 32.500 0.028 0.000 1.079 257 K HN 0.682 nan 8.250 nan 0.000 0.440 258 A N 0.613 123.385 122.820 -0.080 0.000 2.365 258 A HA 0.323 4.640 4.320 -0.006 0.000 0.318 258 A C 0.435 177.752 177.584 -0.444 0.000 1.091 258 A CA -0.688 51.145 52.037 -0.340 0.000 0.763 258 A CB 1.184 19.883 19.000 -0.502 0.000 1.248 258 A HN 0.751 nan 8.150 nan 0.000 0.442 259 S N 0.617 115.981 115.700 -0.560 0.000 2.575 259 S HA 0.411 4.877 4.470 -0.006 0.000 0.215 259 S C 0.159 174.797 174.600 0.064 0.000 0.966 259 S CA 0.224 58.171 58.200 -0.422 0.000 0.911 259 S CB -0.820 61.831 63.200 -0.915 0.000 0.780 259 S HN 1.173 nan 8.310 nan 0.000 0.514 260 F N 0.000 119.980 119.950 0.050 0.000 2.286 260 F HA 0.000 4.523 4.527 -0.006 0.000 0.279 260 F CA 0.000 58.053 58.000 0.088 0.000 1.383 260 F CB 0.000 38.928 39.000 -0.120 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574